2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid

C15H16ClN3O3 — CID 119164233

IUPAC2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
SMILESCc1nn(C)c(C)c1CC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C15H16ClN3O3/c1-8-12(9(2)19(3)18-8)7-14(20)17-10-4-5-11(15(21)22)13(16)6-10/h4-6H,7H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyAMPOPGNCXJYRPK-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.57
Rot. Bonds4

About 2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid

2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid (PubChem CID 119164233) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
PubChem CID119164233
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
SMILESCc1nn(C)c(C)c1CC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C15H16ClN3O3/c1-8-12(9(2)19(3)18-8)7-14(20)17-10-4-5-11(15(21)22)13(16)6-10/h4-6H,7H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyAMPOPGNCXJYRPK-UHFFFAOYSA-N
XLogP2.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 119240253
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 43350860
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55779869
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9043581
2-chloro-N-cyclopropyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzamide
CID 55805084
1-(2,4-dichlorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 114281153
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51123615
N-[4-(propan-2-ylcarbamoylamino)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 38167692
2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid
CID 120541424
N-[3-(benzenesulfonamido)-4-methylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55705641
N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 171683468
2-chloro-4-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 61398585

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid (CID 119164233) is 2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid is Cc1nn(C)c(C)c1CC(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid?
The InChIKey is AMPOPGNCXJYRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-8-12(9(2)19(3)18-8)7-14(20)17-10-4-5-11(15(21)22)13(16)6-10/h4-6H,7H2,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid?
2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid has a molecular weight of 321.76 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 119164233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).