N-(1-cyanobutan-2-yl)-1H-thieno[3,2-d]pyrazole-5-carboxamide

C11H12N4OS — CID 139018106

IUPACN-(1-cyanobutan-2-yl)-1H-thieno[3,2-d]pyrazole-5-carboxamide
SMILESCCC(CC#N)NC(=O)c1cc2cn[nH]c2s1
InChIInChI=1S/C11H12N4OS/c1-2-8(3-4-12)14-10(16)9-5-7-6-13-15-11(7)17-9/h5-6,8H,2-3H2,1H3,(H,13,15)(H,14,16)
InChIKeyLLIFZVHRFDLCNA-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.05
Rot. Bonds4

About N-(1-cyanobutan-2-yl)-1H-thieno[3,2-d]pyrazole-5-carboxamide

N-(1-cyanobutan-2-yl)-1H-thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 139018106) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is N-(1-cyanobutan-2-yl)-1H-thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-cyanobutan-2-yl)-1H-thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID139018106
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC NameN-(1-cyanobutan-2-yl)-1H-thieno[3,2-d]pyrazole-5-carboxamide
SMILESCCC(CC#N)NC(=O)c1cc2cn[nH]c2s1
InChIInChI=1S/C11H12N4OS/c1-2-8(3-4-12)14-10(16)9-5-7-6-13-15-11(7)17-9/h5-6,8H,2-3H2,1H3,(H,13,15)(H,14,16)
InChIKeyLLIFZVHRFDLCNA-UHFFFAOYSA-N
XLogP2.05
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutan-2-yl)-1H-thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-(1-cyanobutan-2-yl)-1H-thieno[3,2-d]pyrazole-5-carboxamide (CID 139018106) is N-(1-cyanobutan-2-yl)-1H-thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-(1-cyanobutan-2-yl)-1H-thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-(1-cyanobutan-2-yl)-1H-thieno[3,2-d]pyrazole-5-carboxamide is CCC(CC#N)NC(=O)c1cc2cn[nH]c2s1.
What is the InChIKey of N-(1-cyanobutan-2-yl)-1H-thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is LLIFZVHRFDLCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-2-8(3-4-12)14-10(16)9-5-7-6-13-15-11(7)17-9/h5-6,8H,2-3H2,1H3,(H,13,15)(H,14,16).
What are the key properties of N-(1-cyanobutan-2-yl)-1H-thieno[3,2-d]pyrazole-5-carboxamide?
N-(1-cyanobutan-2-yl)-1H-thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 248.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutan-2-yl)-1H-thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 139018106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).