2-[3,5-bis(difluoromethyl)pyrazol-1-yl]butanamide

C9H11F4N3O — CID 162591461

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]butanamide
SMILESCCC(C(N)=O)n1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C9H11F4N3O/c1-2-5(9(14)17)16-6(8(12)13)3-4(15-16)7(10)11/h3,5,7-8H,2H2,1H3,(H2,14,17)
InChIKeyMDSGVECJJZIJHN-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.19
Rot. Bonds5

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]butanamide

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]butanamide (PubChem CID 162591461) has the molecular formula C9H11F4N3O and a molecular weight of 253.20 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]butanamide.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]butanamide
PubChem CID162591461
Molecular FormulaC9H11F4N3O
Molecular Weight253.20 g/mol
Exact Mass253.08
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]butanamide
SMILESCCC(C(N)=O)n1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C9H11F4N3O/c1-2-5(9(14)17)16-6(8(12)13)3-4(15-16)7(10)11/h3,5,7-8H,2H2,1H3,(H2,14,17)
InChIKeyMDSGVECJJZIJHN-UHFFFAOYSA-N
XLogP2.19
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]butanamide?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]butanamide (CID 162591461) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]butanamide.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]butanamide?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]butanamide is CCC(C(N)=O)n1nc(C(F)F)cc1C(F)F.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]butanamide?
The InChIKey is MDSGVECJJZIJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4N3O/c1-2-5(9(14)17)16-6(8(12)13)3-4(15-16)7(10)11/h3,5,7-8H,2H2,1H3,(H2,14,17).
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]butanamide?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]butanamide has a molecular weight of 253.20 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]butanamide is sourced from PubChem (CID 162591461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).