3-(difluoromethyl)-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide

C13H13F2N3O2 — CID 171484413

IUPAC3-(difluoromethyl)-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2CO)c(C(F)F)n1
InChIInChI=1S/C13H13F2N3O2/c1-18-6-9(11(17-18)12(14)15)13(20)16-10-5-3-2-4-8(10)7-19/h2-6,12,19H,7H2,1H3,(H,16,20)
InChIKeyKPRFSOZXJARKIW-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.10
Rot. Bonds4

About 3-(difluoromethyl)-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide

3-(difluoromethyl)-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 171484413) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide
PubChem CID171484413
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name3-(difluoromethyl)-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2CO)c(C(F)F)n1
InChIInChI=1S/C13H13F2N3O2/c1-18-6-9(11(17-18)12(14)15)13(20)16-10-5-3-2-4-8(10)7-19/h2-6,12,19H,7H2,1H3,(H,16,20)
InChIKeyKPRFSOZXJARKIW-UHFFFAOYSA-N
XLogP2.10
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide (CID 171484413) is 3-(difluoromethyl)-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccccc2CO)c(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is KPRFSOZXJARKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-18-6-9(11(17-18)12(14)15)13(20)16-10-5-3-2-4-8(10)7-19/h2-6,12,19H,7H2,1H3,(H,16,20).
What are the key properties of 3-(difluoromethyl)-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide?
3-(difluoromethyl)-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 281.26 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[2-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 171484413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).