1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C17H12ClF3N4O2 — CID 99698555

IUPAC1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(O)ccc1NC(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4O2/c1-9-7-10(26)4-5-13(9)24-16(27)11-8-23-25(14(11)17(19,20)21)15-12(18)3-2-6-22-15/h2-8,26H,1H3,(H,24,27)
InChIKeyNNTXXUWJKYQZRX-UHFFFAOYSA-N
MW396.76 g/mol
LogP4.21
Rot. Bonds3

About 1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 99698555) has the molecular formula C17H12ClF3N4O2 and a molecular weight of 396.76 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID99698555
Molecular FormulaC17H12ClF3N4O2
Molecular Weight396.76 g/mol
Exact Mass396.06
IUPAC Name1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(O)ccc1NC(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4O2/c1-9-7-10(26)4-5-13(9)24-16(27)11-8-23-25(14(11)17(19,20)21)15-12(18)3-2-6-22-15/h2-8,26H,1H3,(H,24,27)
InChIKeyNNTXXUWJKYQZRX-UHFFFAOYSA-N
XLogP4.21
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide 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 1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 99698555) is 1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cc(O)ccc1NC(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NNTXXUWJKYQZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2/c1-9-7-10(26)4-5-13(9)24-16(27)11-8-23-25(14(11)17(19,20)21)15-12(18)3-2-6-22-15/h2-8,26H,1H3,(H,24,27).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 396.76 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-(4-hydroxy-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 99698555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).