(2S)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile

C18H18N4OS — CID 95760433

IUPAC(2S)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESCc1nn(CC(C)C)c2sc(C(=O)[C@H](C#N)c3ccccn3)cc12
InChIInChI=1S/C18H18N4OS/c1-11(2)10-22-18-13(12(3)21-22)8-16(24-18)17(23)14(9-19)15-6-4-5-7-20-15/h4-8,11,14H,10H2,1-3H3/t14-/m1/s1
InChIKeyLWJBFVJQQGYYOQ-CQSZACIVSA-N
MW338.44 g/mol
LogP3.95
Rot. Bonds5

About (2S)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile

(2S)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 95760433) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is (2S)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID95760433
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name(2S)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESCc1nn(CC(C)C)c2sc(C(=O)[C@H](C#N)c3ccccn3)cc12
InChIInChI=1S/C18H18N4OS/c1-11(2)10-22-18-13(12(3)21-22)8-16(24-18)17(23)14(9-19)15-6-4-5-7-20-15/h4-8,11,14H,10H2,1-3H3/t14-/m1/s1
InChIKeyLWJBFVJQQGYYOQ-CQSZACIVSA-N
XLogP3.95
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile
CID 71896660
1-[(4-chlorophenyl)methyl]-3-methyl-N-(1-pyridin-2-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 112758871
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 18199331
3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 79478763
3-oxo-2-pyridin-2-yl-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 47179848
N-ethyl-3-methyl-1-(2-methylpropyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 135788181
1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(2-methylpropyl)pyrazol-3-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 35324181
3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
CID 4791992
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 18169695
3-naphthalen-2-yl-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908818
S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate
CID 41038214
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 16589272

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of (2S)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile (CID 95760433) is (2S)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for (2S)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for (2S)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile is Cc1nn(CC(C)C)c2sc(C(=O)[C@H](C#N)c3ccccn3)cc12.
What is the InChIKey of (2S)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is LWJBFVJQQGYYOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-11(2)10-22-18-13(12(3)21-22)8-16(24-18)17(23)14(9-19)15-6-4-5-7-20-15/h4-8,11,14H,10H2,1-3H3/t14-/m1/s1.
What are the key properties of (2S)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
(2S)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 338.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 95760433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).