1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid

C19H21F2N3O3 — CID 166241502

IUPAC1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid
SMILESCc1ccccc1-n1ncc(C(=O)N2CCC(C)(C(=O)O)CC2)c1C(F)F
InChIInChI=1S/C19H21F2N3O3/c1-12-5-3-4-6-14(12)24-15(16(20)21)13(11-22-24)17(25)23-9-7-19(2,8-10-23)18(26)27/h3-6,11,16H,7-10H2,1-2H3,(H,26,27)
InChIKeyKELHMEHHPUNYHW-UHFFFAOYSA-N
MW377.39 g/mol
LogP3.45
Rot. Bonds4

About 1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid

1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 166241502) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID166241502
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid
SMILESCc1ccccc1-n1ncc(C(=O)N2CCC(C)(C(=O)O)CC2)c1C(F)F
InChIInChI=1S/C19H21F2N3O3/c1-12-5-3-4-6-14(12)24-15(16(20)21)13(11-22-24)17(25)23-9-7-19(2,8-10-23)18(26)27/h3-6,11,16H,7-10H2,1-2H3,(H,26,27)
InChIKeyKELHMEHHPUNYHW-UHFFFAOYSA-N
XLogP3.45
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 154801319
3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119258758
azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55604786
[5-cyclopropyl-1-(2-methylphenyl)pyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 36993627
(2-hydroxyphenyl)-[4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55850609
N-methyl-1-(2-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 166222223
[5-cyclopropyl-1-(2-methylphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone
CID 36978780
(4-aminopiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119376801
1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122087350
[4-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119563921
1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81454562
1-(2-chloro-5-hydroxybenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 106500274

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid (CID 166241502) is 1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid is Cc1ccccc1-n1ncc(C(=O)N2CCC(C)(C(=O)O)CC2)c1C(F)F.
What is the InChIKey of 1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is KELHMEHHPUNYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c1-12-5-3-4-6-14(12)24-15(16(20)21)13(11-22-24)17(25)23-9-7-19(2,8-10-23)18(26)27/h3-6,11,16H,7-10H2,1-2H3,(H,26,27).
What are the key properties of 1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid?
1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 377.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 166241502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).