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

C14H14N4OS — CID 1222099

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C14H14N4OS/c1-18-11(6-7-16-18)13(19)17-14-10(8-15)9-4-2-3-5-12(9)20-14/h6-7H,2-5H2,1H3,(H,17,19)
InChIKeyVMVWJZGNXDYUGV-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.48
Rot. Bonds2

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide (PubChem CID 1222099) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide
PubChem CID1222099
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C14H14N4OS/c1-18-11(6-7-16-18)13(19)17-14-10(8-15)9-4-2-3-5-12(9)20-14/h6-7H,2-5H2,1H3,(H,17,19)
InChIKeyVMVWJZGNXDYUGV-UHFFFAOYSA-N
XLogP2.48
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide (CID 1222099) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide?
The InChIKey is VMVWJZGNXDYUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-18-11(6-7-16-18)13(19)17-14-10(8-15)9-4-2-3-5-12(9)20-14/h6-7H,2-5H2,1H3,(H,17,19).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide has a molecular weight of 286.36 g/mol, XLogP of 2.48, 2 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-methylpyrazole-3-carboxamide is sourced from PubChem (CID 1222099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).