3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid

C14H14ClN3O3 — CID 81369984

IUPAC3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
SMILESCc1cc(C)n(CC(=O)Nc2cc(Cl)cc(C(=O)O)c2)n1
InChIInChI=1S/C14H14ClN3O3/c1-8-3-9(2)18(17-8)7-13(19)16-12-5-10(14(20)21)4-11(15)6-12/h3-6H,7H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyHBHNJYIZUFUZHR-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.49
Rot. Bonds4

About 3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid

3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid (PubChem CID 81369984) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
PubChem CID81369984
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
SMILESCc1cc(C)n(CC(=O)Nc2cc(Cl)cc(C(=O)O)c2)n1
InChIInChI=1S/C14H14ClN3O3/c1-8-3-9(2)18(17-8)7-13(19)16-12-5-10(14(20)21)4-11(15)6-12/h3-6H,7H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyHBHNJYIZUFUZHR-UHFFFAOYSA-N
XLogP2.49
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257653
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
CID 43431779
3,5-dichloro-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide
CID 26613962
N-(4-tert-butylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 27285546
N-(2-amino-4,6-dichlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 29276076
N-(2,4-dichloro-6-fluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 75501492
N-(3,5-dichloro-2-hydroxyphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 103891137
2-[4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]phenyl]acetic acid
CID 43648219
4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-hydroxybenzoic acid
CID 60827241
4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid
CID 103791396
3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
CID 115348267
3-chloro-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoic acid
CID 167822851

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid (CID 81369984) is 3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid is Cc1cc(C)n(CC(=O)Nc2cc(Cl)cc(C(=O)O)c2)n1.
What is the InChIKey of 3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid?
The InChIKey is HBHNJYIZUFUZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-8-3-9(2)18(17-8)7-13(19)16-12-5-10(14(20)21)4-11(15)6-12/h3-6H,7H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid?
3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid has a molecular weight of 307.74 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 81369984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).