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

C13H12N4OS — CID 698783

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)n1
InChIInChI=1S/C13H12N4OS/c1-17-6-5-10(16-17)12(18)15-13-9(7-14)8-3-2-4-11(8)19-13/h5-6H,2-4H2,1H3,(H,15,18)
InChIKeyQOXBAHYRWRPWLY-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.09
Rot. Bonds2

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

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide (PubChem CID 698783) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide
PubChem CID698783
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)n1
InChIInChI=1S/C13H12N4OS/c1-17-6-5-10(16-17)12(18)15-13-9(7-14)8-3-2-4-11(8)19-13/h5-6H,2-4H2,1H3,(H,15,18)
InChIKeyQOXBAHYRWRPWLY-UHFFFAOYSA-N
XLogP2.09
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.09
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-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide (CID 698783) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)n1.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide?
The InChIKey is QOXBAHYRWRPWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-17-6-5-10(16-17)12(18)15-13-9(7-14)8-3-2-4-11(8)19-13/h5-6H,2-4H2,1H3,(H,15,18).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide has a molecular weight of 272.33 g/mol, XLogP of 2.09, 2 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-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 698783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).