N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide

C14H12F2N4OS — CID 4770332

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide
SMILESN#Cc1c(NC(=O)c2ccnn2C(F)F)sc2c1CCCC2
InChIInChI=1S/C14H12F2N4OS/c15-14(16)20-10(5-6-18-20)12(21)19-13-9(7-17)8-3-1-2-4-11(8)22-13/h5-6,14H,1-4H2,(H,19,21)
InChIKeyHCILBQVNRDKIJA-UHFFFAOYSA-N
MW322.34 g/mol
LogP3.34
Rot. Bonds3

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 4770332) has the molecular formula C14H12F2N4OS and a molecular weight of 322.34 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID4770332
Molecular FormulaC14H12F2N4OS
Molecular Weight322.34 g/mol
Exact Mass322.07
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide
SMILESN#Cc1c(NC(=O)c2ccnn2C(F)F)sc2c1CCCC2
InChIInChI=1S/C14H12F2N4OS/c15-14(16)20-10(5-6-18-20)12(21)19-13-9(7-17)8-3-1-2-4-11(8)22-13/h5-6,14H,1-4H2,(H,19,21)
InChIKeyHCILBQVNRDKIJA-UHFFFAOYSA-N
XLogP3.34
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide
CID 18587249
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide
CID 4202020
5-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)furan-2-carboxamide
CID 671952
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(difluoromethoxy)benzamide
CID 3461304
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474791
4-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)pyridine-2-carboxamide
CID 60656530
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-fluorobenzamide
CID 903396
4-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 61116925
5-bromo-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carboxamide
CID 2970338

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide (CID 4770332) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide is N#Cc1c(NC(=O)c2ccnn2C(F)F)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is HCILBQVNRDKIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4OS/c15-14(16)20-10(5-6-18-20)12(21)19-13-9(7-17)8-3-1-2-4-11(8)22-13/h5-6,14H,1-4H2,(H,19,21).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 322.34 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4770332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).