1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine

C17H14ClF3N4O — CID 159637242

IUPAC1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine
SMILESNCc1cccnc1.O=C(Cl)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C11H6ClF3N2O.C6H8N2/c12-10(18)8-6-16-17(9(8)11(13,14)15)7-4-2-1-3-5-7;7-4-6-2-1-3-8-5-6/h1-6H;1-3,5H,4,7H2
InChIKeyMPXAZGDQOLZJQP-UHFFFAOYSA-N
MW382.77 g/mol
LogP3.81
Rot. Bonds3

About 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine

1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine (PubChem CID 159637242) has the molecular formula C17H14ClF3N4O and a molecular weight of 382.77 g/mol. Its IUPAC name is 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine.

Molecular Properties

Compound Name1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine
PubChem CID159637242
Molecular FormulaC17H14ClF3N4O
Molecular Weight382.77 g/mol
Exact Mass382.08
IUPAC Name1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine
SMILESNCc1cccnc1.O=C(Cl)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C11H6ClF3N2O.C6H8N2/c12-10(18)8-6-16-17(9(8)11(13,14)15)7-4-2-1-3-5-7;7-4-6-2-1-3-8-5-6/h1-6H;1-3,5H,4,7H2
InChIKeyMPXAZGDQOLZJQP-UHFFFAOYSA-N
XLogP3.81
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethanamine;1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 158062941
1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 141317711
1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine
CID 159026578
3-phenylpropanoyl chloride;pyridin-3-ylmethanamine
CID 158248172
S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate
CID 2807996
N-benzyl-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31687955
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
1-(4-chlorophenyl)-N-pyridin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-4-amine
CID 159972267
benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 32813960
1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 82527528
N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-amine
CID 169213571

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine?
The IUPAC name of 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine (CID 159637242) is 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine.
What is the SMILES notation for 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine?
The canonical SMILES for 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine is NCc1cccnc1.O=C(Cl)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine?
The InChIKey is MPXAZGDQOLZJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O.C6H8N2/c12-10(18)8-6-16-17(9(8)11(13,14)15)7-4-2-1-3-5-7;7-4-6-2-1-3-8-5-6/h1-6H;1-3,5H,4,7H2.
What are the key properties of 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine?
1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine has a molecular weight of 382.77 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-3-ylmethanamine is sourced from PubChem (CID 159637242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).