3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide

C13H17F4N3O — CID 166528536

IUPAC3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide
SMILESCc1c(C(C)(F)F)nn(CC2(C)CC(F)(F)C2)c1C(N)=O
InChIInChI=1S/C13H17F4N3O/c1-7-8(10(18)21)20(19-9(7)12(3,14)15)6-11(2)4-13(16,17)5-11/h4-6H2,1-3H3,(H2,18,21)
InChIKeyWMDQQDNJQUKYBC-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.84
Rot. Bonds4

About 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide

3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide (PubChem CID 166528536) has the molecular formula C13H17F4N3O and a molecular weight of 307.29 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide
PubChem CID166528536
Molecular FormulaC13H17F4N3O
Molecular Weight307.29 g/mol
Exact Mass307.13
IUPAC Name3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide
SMILESCc1c(C(C)(F)F)nn(CC2(C)CC(F)(F)C2)c1C(N)=O
InChIInChI=1S/C13H17F4N3O/c1-7-8(10(18)21)20(19-9(7)12(3,14)15)6-11(2)4-13(16,17)5-11/h4-6H2,1-3H3,(H2,18,21)
InChIKeyWMDQQDNJQUKYBC-UHFFFAOYSA-N
XLogP2.84
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide (CID 166528536) is 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide is Cc1c(C(C)(F)F)nn(CC2(C)CC(F)(F)C2)c1C(N)=O.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide?
The InChIKey is WMDQQDNJQUKYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N3O/c1-7-8(10(18)21)20(19-9(7)12(3,14)15)6-11(2)4-13(16,17)5-11/h4-6H2,1-3H3,(H2,18,21).
What are the key properties of 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide?
3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide has a molecular weight of 307.29 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carboxamide is sourced from PubChem (CID 166528536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).