5-(difluoromethyl)-N-[3-(hydroxymethyl)phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide

C16H19F2N3O2 — CID 84591735

IUPAC5-(difluoromethyl)-N-[3-(hydroxymethyl)phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCC(C)Cn1ncc(C(=O)Nc2cccc(CO)c2)c1C(F)F
InChIInChI=1S/C16H19F2N3O2/c1-10(2)8-21-14(15(17)18)13(7-19-21)16(23)20-12-5-3-4-11(6-12)9-22/h3-7,10,15,22H,8-9H2,1-2H3,(H,20,23)
InChIKeyTWUJMULSATWKAI-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.22
Rot. Bonds6

About 5-(difluoromethyl)-N-[3-(hydroxymethyl)phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide

5-(difluoromethyl)-N-[3-(hydroxymethyl)phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide (PubChem CID 84591735) has the molecular formula C16H19F2N3O2 and a molecular weight of 323.34 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[3-(hydroxymethyl)phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[3-(hydroxymethyl)phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide
PubChem CID84591735
Molecular FormulaC16H19F2N3O2
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name5-(difluoromethyl)-N-[3-(hydroxymethyl)phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCC(C)Cn1ncc(C(=O)Nc2cccc(CO)c2)c1C(F)F
InChIInChI=1S/C16H19F2N3O2/c1-10(2)8-21-14(15(17)18)13(7-19-21)16(23)20-12-5-3-4-11(6-12)9-22/h3-7,10,15,22H,8-9H2,1-2H3,(H,20,23)
InChIKeyTWUJMULSATWKAI-UHFFFAOYSA-N
XLogP3.22
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[3-(hydroxymethyl)phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[3-(hydroxymethyl)phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide (CID 84591735) is 5-(difluoromethyl)-N-[3-(hydroxymethyl)phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[3-(hydroxymethyl)phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[3-(hydroxymethyl)phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide is CC(C)Cn1ncc(C(=O)Nc2cccc(CO)c2)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-N-[3-(hydroxymethyl)phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide?
The InChIKey is TWUJMULSATWKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O2/c1-10(2)8-21-14(15(17)18)13(7-19-21)16(23)20-12-5-3-4-11(6-12)9-22/h3-7,10,15,22H,8-9H2,1-2H3,(H,20,23).
What are the key properties of 5-(difluoromethyl)-N-[3-(hydroxymethyl)phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide?
5-(difluoromethyl)-N-[3-(hydroxymethyl)phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide has a molecular weight of 323.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[3-(hydroxymethyl)phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 84591735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).