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

C10H14F3N3O — CID 19480290

IUPACN-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCCNC(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C10H14F3N3O/c1-3-4-5-14-9(17)7-6-8(10(11,12)13)15-16(7)2/h6H,3-5H2,1-2H3,(H,14,17)
InChIKeyNIWSLTCBNNTBMA-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.97
Rot. Bonds4

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

N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 19480290) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID19480290
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC NameN-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCCNC(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C10H14F3N3O/c1-3-4-5-14-9(17)7-6-8(10(11,12)13)15-16(7)2/h6H,3-5H2,1-2H3,(H,14,17)
InChIKeyNIWSLTCBNNTBMA-UHFFFAOYSA-N
XLogP1.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[3-(5-methylpyrazol-1-yl)propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480219
1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 74250558
3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide
CID 78897064
1-methyl-N-(3-methyl-2-methylidenebut-3-enyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 177051225
N-cyclopropyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477474
3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
CID 87012608
1-methyl-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19578739
N-(2-aminoethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 119384846
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 74236464
1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19334007
3-tert-butyl-N-(3-imidazol-1-ylpropyl)-1-methylpyrazole-5-carboxamide
CID 87023626
1-methyl-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477518

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 19480290) is N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CCCCNC(=O)c1cc(C(F)(F)F)nn1C.
What is the InChIKey of N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NIWSLTCBNNTBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-3-4-5-14-9(17)7-6-8(10(11,12)13)15-16(7)2/h6H,3-5H2,1-2H3,(H,14,17).
What are the key properties of N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 249.24 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19480290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).