1-methyl-N-(2-propan-2-ylthiophen-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide

C13H14F3N3OS — CID 18925421

IUPAC1-methyl-N-(2-propan-2-ylthiophen-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C13H14F3N3OS/c1-7(2)10-9(4-5-21-10)17-12(20)8-6-19(3)18-11(8)13(14,15)16/h4-7H,1-3H3,(H,17,20)
InChIKeyBLVAZCXATBGKAI-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.88
Rot. Bonds3

About 1-methyl-N-(2-propan-2-ylthiophen-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide

1-methyl-N-(2-propan-2-ylthiophen-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 18925421) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-methyl-N-(2-propan-2-ylthiophen-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(2-propan-2-ylthiophen-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID18925421
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name1-methyl-N-(2-propan-2-ylthiophen-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C13H14F3N3OS/c1-7(2)10-9(4-5-21-10)17-12(20)8-6-19(3)18-11(8)13(14,15)16/h4-7H,1-3H3,(H,17,20)
InChIKeyBLVAZCXATBGKAI-UHFFFAOYSA-N
XLogP3.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-propan-2-ylthiophen-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-(2-propan-2-ylthiophen-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 18925421) is 1-methyl-N-(2-propan-2-ylthiophen-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-(2-propan-2-ylthiophen-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-(2-propan-2-ylthiophen-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F.
What is the InChIKey of 1-methyl-N-(2-propan-2-ylthiophen-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BLVAZCXATBGKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-7(2)10-9(4-5-21-10)17-12(20)8-6-19(3)18-11(8)13(14,15)16/h4-7H,1-3H3,(H,17,20).
What are the key properties of 1-methyl-N-(2-propan-2-ylthiophen-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-methyl-N-(2-propan-2-ylthiophen-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 317.34 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-propan-2-ylthiophen-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 18925421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).