CAS 160388-53-4 | Benzoic acid, 4-(1H-pyrazol-1-ylmethyl)- | CAS Number 160388-53-4

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160388-53-4 | Benzoic acid, 4-(1H-pyrazol-1-ylmethyl)-

CAS No: 160388-53-4 Catalog No: AG001RVW MDL No:MFCD07186451

Product Description

Catalog Number:

AG001RVW

Chemical Name:

Benzoic acid, 4-(1H-pyrazol-1-ylmethyl)-

CAS Number:

160388-53-4

Molecular Formula:

C11H10N2O2

Molecular Weight:

202.2093

MDL Number:

MFCD07186451

IUPAC Name:

4-(pyrazol-1-ylmethyl)benzoic acid

InChI:

InChI=1S/C11H10N2O2/c14-11(15)10-4-2-9(3-5-10)8-13-7-1-6-12-13/h1-7H,8H2,(H,14,15)

InChI Key:

ZHQQRHUITAFMTC-UHFFFAOYSA-N

SMILES:

OC(=O)c1ccc(cc1)Cn1cccn1

Properties

Complexity:

225

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

202.074g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

202.213g/mol

Monoisotopic Mass:

202.074g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

55.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.3

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
A structure-permeability study of small drug-like molecules.	Bioorganic & medicinal chemistry letters 20030224