N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide

C12H18F3N3O — CID 54876875

IUPACN-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C12H18F3N3O/c1-4-5-6-18(7-12(13,14)15)11(19)10-8(2)16-17-9(10)3/h4-7H2,1-3H3,(H,16,17)
InChIKeyVEVSHEUEGVQLGR-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.83
Rot. Bonds5

About N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide

N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide (PubChem CID 54876875) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
PubChem CID54876875
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC NameN-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C12H18F3N3O/c1-4-5-6-18(7-12(13,14)15)11(19)10-8(2)16-17-9(10)3/h4-7H2,1-3H3,(H,16,17)
InChIKeyVEVSHEUEGVQLGR-UHFFFAOYSA-N
XLogP2.83
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide (CID 54876875) is N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide is CCCCN(CC(F)(F)F)C(=O)c1c(C)n[nH]c1C.
What is the InChIKey of N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is VEVSHEUEGVQLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-4-5-6-18(7-12(13,14)15)11(19)10-8(2)16-17-9(10)3/h4-7H2,1-3H3,(H,16,17).
What are the key properties of N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 277.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 54876875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).