1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide

C17H11F6N3OS — CID 18925391

IUPAC1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2sccc2-c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C17H11F6N3OS/c1-26-8-12(13(25-26)17(21,22)23)14(27)24-15-11(6-7-28-15)9-2-4-10(5-3-9)16(18,19)20/h2-8H,1H3,(H,24,27)
InChIKeyRMNRXZXLBTYWDP-UHFFFAOYSA-N
MW419.35 g/mol
LogP5.44
Rot. Bonds3

About 1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide

1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide (PubChem CID 18925391) has the molecular formula C17H11F6N3OS and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide
PubChem CID18925391
Molecular FormulaC17H11F6N3OS
Molecular Weight419.35 g/mol
Exact Mass419.05
IUPAC Name1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2sccc2-c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C17H11F6N3OS/c1-26-8-12(13(25-26)17(21,22)23)14(27)24-15-11(6-7-28-15)9-2-4-10(5-3-9)16(18,19)20/h2-8H,1H3,(H,24,27)
InChIKeyRMNRXZXLBTYWDP-UHFFFAOYSA-N
XLogP5.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide (CID 18925391) is 1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2sccc2-c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide?
The InChIKey is RMNRXZXLBTYWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N3OS/c1-26-8-12(13(25-26)17(21,22)23)14(27)24-15-11(6-7-28-15)9-2-4-10(5-3-9)16(18,19)20/h2-8H,1H3,(H,24,27).
What are the key properties of 1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide?
1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide has a molecular weight of 419.35 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 18925391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).