1-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H14ClF3N4O — CID 2808091

IUPAC1-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCc1ccccn1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H14ClF3N4O/c19-12-4-6-14(7-5-12)26-16(18(20,21)22)15(11-25-26)17(27)24-10-8-13-3-1-2-9-23-13/h1-7,9,11H,8,10H2,(H,24,27)
InChIKeyVYZHBRYSHVUEBH-UHFFFAOYSA-N
MW394.78 g/mol
LogP3.91
Rot. Bonds5

About 1-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 2808091) has the molecular formula C18H14ClF3N4O and a molecular weight of 394.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID2808091
Molecular FormulaC18H14ClF3N4O
Molecular Weight394.78 g/mol
Exact Mass394.08
IUPAC Name1-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCc1ccccn1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H14ClF3N4O/c19-12-4-6-14(7-5-12)26-16(18(20,21)22)15(11-25-26)17(27)24-10-8-13-3-1-2-9-23-13/h1-7,9,11H,8,10H2,(H,24,27)
InChIKeyVYZHBRYSHVUEBH-UHFFFAOYSA-N
XLogP3.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.78
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 2808091) is 1-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCc1ccccn1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is VYZHBRYSHVUEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O/c19-12-4-6-14(7-5-12)26-16(18(20,21)22)15(11-25-26)17(27)24-10-8-13-3-1-2-9-23-13/h1-7,9,11H,8,10H2,(H,24,27).
What are the key properties of 1-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 394.78 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2808091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).