5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C13H13F2N3O — CID 174896670

IUPAC5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C(F)F)c(C(N)=O)c1Cc1ccccc1
InChIInChI=1S/C13H13F2N3O/c1-18-9(7-8-5-3-2-4-6-8)10(13(16)19)11(17-18)12(14)15/h2-6,12H,7H2,1H3,(H2,16,19)
InChIKeyPCPCUBUKKNAFSL-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.05
Rot. Bonds4

About 5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 174896670) has the molecular formula C13H13F2N3O and a molecular weight of 265.26 g/mol. Its IUPAC name is 5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID174896670
Molecular FormulaC13H13F2N3O
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C(F)F)c(C(N)=O)c1Cc1ccccc1
InChIInChI=1S/C13H13F2N3O/c1-18-9(7-8-5-3-2-4-6-8)10(13(16)19)11(17-18)12(14)15/h2-6,12H,7H2,1H3,(H2,16,19)
InChIKeyPCPCUBUKKNAFSL-UHFFFAOYSA-N
XLogP2.05
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 174896670) is 5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is Cn1nc(C(F)F)c(C(N)=O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is PCPCUBUKKNAFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O/c1-18-9(7-8-5-3-2-4-6-8)10(13(16)19)11(17-18)12(14)15/h2-6,12H,7H2,1H3,(H2,16,19).
What are the key properties of 5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 265.26 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 174896670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).