1-butyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C9H12F3N3O — CID 174556969

IUPAC1-butyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCCn1nc(C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C9H12F3N3O/c1-2-3-4-15-6(8(13)16)5-7(14-15)9(10,11)12/h5H,2-4H2,1H3,(H2,13,16)
InChIKeyBDEXNRBUNBRLIK-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.80
Rot. Bonds4

About 1-butyl-3-(trifluoromethyl)pyrazole-5-carboxamide

1-butyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 174556969) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 1-butyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-butyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID174556969
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name1-butyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCCn1nc(C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C9H12F3N3O/c1-2-3-4-15-6(8(13)16)5-7(14-15)9(10,11)12/h5H,2-4H2,1H3,(H2,13,16)
InChIKeyBDEXNRBUNBRLIK-UHFFFAOYSA-N
XLogP1.80
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-butyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 174556969) is 1-butyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-butyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-butyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CCCCn1nc(C(F)(F)F)cc1C(N)=O.
What is the InChIKey of 1-butyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is BDEXNRBUNBRLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-2-3-4-15-6(8(13)16)5-7(14-15)9(10,11)12/h5H,2-4H2,1H3,(H2,13,16).
What are the key properties of 1-butyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-butyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 235.21 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 174556969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).