2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid

C13H14ClN3O2 — CID 62945904

IUPAC2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cn1cccn1)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H14ClN3O2/c1-9(8-17-6-2-5-15-17)16-10-3-4-11(13(18)19)12(14)7-10/h2-7,9,16H,8H2,1H3,(H,18,19)
InChIKeyWMOBXTURUAWINP-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.74
Rot. Bonds5

About 2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid

2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid (PubChem CID 62945904) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
PubChem CID62945904
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cn1cccn1)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H14ClN3O2/c1-9(8-17-6-2-5-15-17)16-10-3-4-11(13(18)19)12(14)7-10/h2-7,9,16H,8H2,1H3,(H,18,19)
InChIKeyWMOBXTURUAWINP-UHFFFAOYSA-N
XLogP2.74
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 63672825
2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid
CID 62945460
2-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)benzoic acid
CID 60940603
5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 61461042
4-(butan-2-ylamino)-2-chlorobenzamide
CID 43736488
2-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245176
3-(1-pyrazol-1-ylpropan-2-ylamino)pyrazine-2-carboxylic acid
CID 62709836
6-(1-pyrazol-1-ylpropan-2-ylamino)pyridazine-3-carboxamide
CID 79099266
2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
CID 107276062
3,5,6-trichloro-N-(1-pyrazol-1-ylpropan-2-yl)pyridin-2-amine
CID 102750617
4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid
CID 114604251
N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-pyrazol-1-ylpropan-2-amine
CID 82774489

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid (CID 62945904) is 2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid is CC(Cn1cccn1)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid?
The InChIKey is WMOBXTURUAWINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-9(8-17-6-2-5-15-17)16-10-3-4-11(13(18)19)12(14)7-10/h2-7,9,16H,8H2,1H3,(H,18,19).
What are the key properties of 2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid?
2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid has a molecular weight of 279.73 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 62945904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).