4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C14H10BrF3N4OS — CID 4768750

IUPAC4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C14H10BrF3N4OS/c1-22-10(9(15)11(21-22)14(16,17)18)12(23)20-13-7(5-19)6-3-2-4-8(6)24-13/h2-4H2,1H3,(H,20,23)
InChIKeyZEPXMLZZNACGHK-UHFFFAOYSA-N
MW419.23 g/mol
LogP3.88
Rot. Bonds2

About 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 4768750) has the molecular formula C14H10BrF3N4OS and a molecular weight of 419.23 g/mol. Its IUPAC name is 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID4768750
Molecular FormulaC14H10BrF3N4OS
Molecular Weight419.23 g/mol
Exact Mass417.97
IUPAC Name4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C14H10BrF3N4OS/c1-22-10(9(15)11(21-22)14(16,17)18)12(23)20-13-7(5-19)6-3-2-4-8(6)24-13/h2-4H2,1H3,(H,20,23)
InChIKeyZEPXMLZZNACGHK-UHFFFAOYSA-N
XLogP3.88
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 4768750) is 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1sc2c(c1C#N)CCC2.
What is the InChIKey of 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ZEPXMLZZNACGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N4OS/c1-22-10(9(15)11(21-22)14(16,17)18)12(23)20-13-7(5-19)6-3-2-4-8(6)24-13/h2-4H2,1H3,(H,20,23).
What are the key properties of 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 419.23 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4768750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).