2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid

C13H14ClN3O2 — CID 106042702

IUPAC2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid
SMILESCc1c(CNc2ccc(C(=O)O)c(Cl)c2)cnn1C
InChIInChI=1S/C13H14ClN3O2/c1-8-9(7-16-17(8)2)6-15-10-3-4-11(13(18)19)12(14)5-10/h3-5,7,15H,6H2,1-2H3,(H,18,19)
InChIKeyCKTVOXGBZNANGS-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.69
Rot. Bonds4

About 2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid

2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid (PubChem CID 106042702) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid
PubChem CID106042702
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid
SMILESCc1c(CNc2ccc(C(=O)O)c(Cl)c2)cnn1C
InChIInChI=1S/C13H14ClN3O2/c1-8-9(7-16-17(8)2)6-15-10-3-4-11(13(18)19)12(14)5-10/h3-5,7,15H,6H2,1-2H3,(H,18,19)
InChIKeyCKTVOXGBZNANGS-UHFFFAOYSA-N
XLogP2.69
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid
CID 79578811
5-chloro-2-[(1,5-dimethylpyrazol-4-yl)methylamino]pyridine-4-carboxylic acid
CID 106034629
2-chloro-4-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 61398585
3-chloro-2-[(1,5-dimethylpyrazol-4-yl)methylamino]pyridine-4-carboxylic acid
CID 106042704
4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid
CID 106042688
2,4-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzamide
CID 19282119
1-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenyl]ethanone
CID 113259835
methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate
CID 106039348
5-chloro-6-[(1,5-dimethylpyrazol-4-yl)methylamino]pyridine-3-carboxylic acid
CID 106034383
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylaniline
CID 19619046
2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid
CID 62474405
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 19619060

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid (CID 106042702) is 2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid is Cc1c(CNc2ccc(C(=O)O)c(Cl)c2)cnn1C.
What is the InChIKey of 2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid?
The InChIKey is CKTVOXGBZNANGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-8-9(7-16-17(8)2)6-15-10-3-4-11(13(18)19)12(14)5-10/h3-5,7,15H,6H2,1-2H3,(H,18,19).
What are the key properties of 2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid?
2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid has a molecular weight of 279.73 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 106042702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).