3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide

C15H16F3N3O — CID 87023647

IUPAC3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C15H16F3N3O/c1-15(2,3)11-7-10(21(4)20-11)14(22)19-9-6-5-8(16)12(17)13(9)18/h5-7H,1-4H3,(H,19,22)
InChIKeyVDHYAVCBDMJTMZ-UHFFFAOYSA-N
MW311.31 g/mol
LogP3.39
Rot. Bonds2

About 3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide

3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide (PubChem CID 87023647) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide
PubChem CID87023647
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C15H16F3N3O/c1-15(2,3)11-7-10(21(4)20-11)14(22)19-9-6-5-8(16)12(17)13(9)18/h5-7H,1-4H3,(H,19,22)
InChIKeyVDHYAVCBDMJTMZ-UHFFFAOYSA-N
XLogP3.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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3-tert-butyl-1-methyl-N'-(1-methylpyrrole-2-carbonyl)pyrazole-5-carbohydrazide
CID 87033202
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3-tert-butyl-1-methyl-N-(2-pyrazol-1-yl-3-pyridinyl)pyrazole-5-carboxamide
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3-tert-butyl-N-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 10734263
N-(6-amino-3-pyridinyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 119516235
4-methyl-N-(2,3,4-trifluorophenyl)benzamide
CID 2110476
N-(2-benzoyl-4-chlorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477468
N-(2,4-difluorophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685919
1-methyl-N-(2,3,4-trifluorophenyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294965

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide (CID 87023647) is 3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide?
The InChIKey is VDHYAVCBDMJTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O/c1-15(2,3)11-7-10(21(4)20-11)14(22)19-9-6-5-8(16)12(17)13(9)18/h5-7H,1-4H3,(H,19,22).
What are the key properties of 3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide?
3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide has a molecular weight of 311.31 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 87023647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).