N-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide

C9H13F2N3O — CID 164554439

IUPACN-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide
SMILESCCC(C)NC(=O)c1cnn(C(F)F)c1
InChIInChI=1S/C9H13F2N3O/c1-3-6(2)13-8(15)7-4-12-14(5-7)9(10)11/h4-6,9H,3H2,1-2H3,(H,13,15)
InChIKeyFIPNPQDHQINRQC-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.81
Rot. Bonds4

About N-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide

N-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide (PubChem CID 164554439) has the molecular formula C9H13F2N3O and a molecular weight of 217.22 g/mol. Its IUPAC name is N-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide
PubChem CID164554439
Molecular FormulaC9H13F2N3O
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC NameN-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide
SMILESCCC(C)NC(=O)c1cnn(C(F)F)c1
InChIInChI=1S/C9H13F2N3O/c1-3-6(2)13-8(15)7-4-12-14(5-7)9(10)11/h4-6,9H,3H2,1-2H3,(H,13,15)
InChIKeyFIPNPQDHQINRQC-UHFFFAOYSA-N
XLogP1.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide (CID 164554439) is N-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide is CCC(C)NC(=O)c1cnn(C(F)F)c1.
What is the InChIKey of N-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide?
The InChIKey is FIPNPQDHQINRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O/c1-3-6(2)13-8(15)7-4-12-14(5-7)9(10)11/h4-6,9H,3H2,1-2H3,(H,13,15).
What are the key properties of N-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide?
N-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide has a molecular weight of 217.22 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(difluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 164554439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).