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

C15H17N3O3 — CID 43350860

IUPAC3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
SMILESCc1nn(C)c(C)c1CC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H17N3O3/c1-9-13(10(2)18(3)17-9)8-14(19)16-12-6-4-5-11(7-12)15(20)21/h4-7H,8H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyKBVMJTACUUMEES-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.92
Rot. Bonds4

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

3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid (PubChem CID 43350860) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
PubChem CID43350860
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
SMILESCc1nn(C)c(C)c1CC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H17N3O3/c1-9-13(10(2)18(3)17-9)8-14(19)16-12-6-4-5-11(7-12)15(20)21/h4-7H,8H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyKBVMJTACUUMEES-UHFFFAOYSA-N
XLogP1.92
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.92
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
2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 119164233
N-[3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 31521049
N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]methyl]acetamide
CID 55674010
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 37238561
N-(3-acetylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 9078844
N-[3-(benzenesulfonamido)-4-methylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55705641
3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide
CID 55893293
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
CID 43431779
3-[[2-(3-methylphenyl)acetyl]amino]benzoic acid
CID 17127022
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 104739935
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51123615

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid (CID 43350860) is 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid is Cc1nn(C)c(C)c1CC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid?
The InChIKey is KBVMJTACUUMEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-9-13(10(2)18(3)17-9)8-14(19)16-12-6-4-5-11(7-12)15(20)21/h4-7H,8H2,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid?
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 43350860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).