CAS 13788-94-8 | 1H-Pyrazole, 3,5-dimethyl-1-(4-nitrophenyl)- | CAS Number 13788-94-8

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13788-94-8 | 1H-Pyrazole, 3,5-dimethyl-1-(4-nitrophenyl)-

CAS No: 13788-94-8 Catalog No: AG00HV3G MDL No:MFCD00187810

Product Description

Catalog Number:

AG00HV3G

Chemical Name:

1H-Pyrazole, 3,5-dimethyl-1-(4-nitrophenyl)-

CAS Number:

13788-94-8

Molecular Formula:

C11H11N3O2

Molecular Weight:

217.2239

MDL Number:

MFCD00187810

IUPAC Name:

3,5-dimethyl-1-(4-nitrophenyl)pyrazole

InChI:

InChI=1S/C11H11N3O2/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)14(15)16/h3-7H,1-2H3

InChI Key:

ULPBJGVRVXWECP-UHFFFAOYSA-N

SMILES:

Cc1nn(c(c1)C)c1ccc(cc1)[N+](=O)[O-]

NSC Number:

75244

Properties

Complexity:

258

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

217.085g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

217.228g/mol

Monoisotopic Mass:

217.085g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

63.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.5

Literature

Title	Journal
3,5-Dimethyl-1-(4-nitro-phen-yl)-1H-pyrazole.	Acta crystallographica. Section E, Structure reports online 20120401
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501