1-(2-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C18H13ClF3N3O2 — CID 59240060

IUPAC1-(2-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(Nc1ccccc1CO)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C18H13ClF3N3O2/c19-12-6-2-4-8-14(12)25-15(9-16(24-25)18(20,21)22)17(27)23-13-7-3-1-5-11(13)10-26/h1-9,26H,10H2,(H,23,27)
InChIKeyDEPDCIIYQHGJFG-UHFFFAOYSA-N
MW395.77 g/mol
LogP4.29
Rot. Bonds4

About 1-(2-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(2-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59240060) has the molecular formula C18H13ClF3N3O2 and a molecular weight of 395.77 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID59240060
Molecular FormulaC18H13ClF3N3O2
Molecular Weight395.77 g/mol
Exact Mass395.06
IUPAC Name1-(2-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(Nc1ccccc1CO)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C18H13ClF3N3O2/c19-12-6-2-4-8-14(12)25-15(9-16(24-25)18(20,21)22)17(27)23-13-7-3-1-5-11(13)10-26/h1-9,26H,10H2,(H,23,27)
InChIKeyDEPDCIIYQHGJFG-UHFFFAOYSA-N
XLogP4.29
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59240060) is 1-(2-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is O=C(Nc1ccccc1CO)c1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DEPDCIIYQHGJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2/c19-12-6-2-4-8-14(12)25-15(9-16(24-25)18(20,21)22)17(27)23-13-7-3-1-5-11(13)10-26/h1-9,26H,10H2,(H,23,27).
What are the key properties of 1-(2-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(2-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 395.77 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59240060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).