2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid

C16H18ClN3O3 — CID 120513335

IUPAC2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1cn(-c2ccccc2Cl)nc1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C16H18ClN3O3/c1-9(2)13(16(22)23)18-15(21)14-10(3)8-20(19-14)12-7-5-4-6-11(12)17/h4-9,13H,1-3H3,(H,18,21)(H,22,23)
InChIKeyYOHJUOIMLNJSPH-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.67
Rot. Bonds5

About 2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid

2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 120513335) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID120513335
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1cn(-c2ccccc2Cl)nc1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C16H18ClN3O3/c1-9(2)13(16(22)23)18-15(21)14-10(3)8-20(19-14)12-7-5-4-6-11(12)17/h4-9,13H,1-3H3,(H,18,21)(H,22,23)
InChIKeyYOHJUOIMLNJSPH-UHFFFAOYSA-N
XLogP2.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid (CID 120513335) is 2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid is Cc1cn(-c2ccccc2Cl)nc1C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is YOHJUOIMLNJSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-9(2)13(16(22)23)18-15(21)14-10(3)8-20(19-14)12-7-5-4-6-11(12)17/h4-9,13H,1-3H3,(H,18,21)(H,22,23).
What are the key properties of 2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid?
2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 335.79 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 120513335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).