N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide

C15H14F2N4OS — CID 4770336

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide
SMILESN#Cc1c(NC(=O)c2ccnn2C(F)F)sc2c1CCCCC2
InChIInChI=1S/C15H14F2N4OS/c16-15(17)21-11(6-7-19-21)13(22)20-14-10(8-18)9-4-2-1-3-5-12(9)23-14/h6-7,15H,1-5H2,(H,20,22)
InChIKeyMXADSWRDPLHKHJ-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.73
Rot. Bonds3

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 4770336) has the molecular formula C15H14F2N4OS and a molecular weight of 336.37 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID4770336
Molecular FormulaC15H14F2N4OS
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide
SMILESN#Cc1c(NC(=O)c2ccnn2C(F)F)sc2c1CCCCC2
InChIInChI=1S/C15H14F2N4OS/c16-15(17)21-11(6-7-19-21)13(22)20-14-10(8-18)9-4-2-1-3-5-12(9)23-14/h6-7,15H,1-5H2,(H,20,22)
InChIKeyMXADSWRDPLHKHJ-UHFFFAOYSA-N
XLogP3.73
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide (CID 4770336) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide is N#Cc1c(NC(=O)c2ccnn2C(F)F)sc2c1CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is MXADSWRDPLHKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4OS/c16-15(17)21-11(6-7-19-21)13(22)20-14-10(8-18)9-4-2-1-3-5-12(9)23-14/h6-7,15H,1-5H2,(H,20,22).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 336.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4770336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).