3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile

C12H11N3OS — CID 102801630

IUPAC3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
SMILESCc1nn(C)cc1C(=O)C(C#N)c1cccs1
InChIInChI=1S/C12H11N3OS/c1-8-10(7-15(2)14-8)12(16)9(6-13)11-4-3-5-17-11/h3-5,7,9H,1-2H3
InChIKeySGJDYJSPTZGXBD-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.28
Rot. Bonds3

About 3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile

3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile (PubChem CID 102801630) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
PubChem CID102801630
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
SMILESCc1nn(C)cc1C(=O)C(C#N)c1cccs1
InChIInChI=1S/C12H11N3OS/c1-8-10(7-15(2)14-8)12(16)9(6-13)11-4-3-5-17-11/h3-5,7,9H,1-2H3
InChIKeySGJDYJSPTZGXBD-UHFFFAOYSA-N
XLogP2.28
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 102801620
3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 62502066
1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone
CID 102802696
3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79749228
2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 19588271
3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 80644592
3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 55079083
N-[(1,3-dimethylpyrazol-4-yl)-thiophen-2-ylmethyl]ethanamine
CID 102803050
methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate
CID 65192283
(1,3-dimethylpyrazol-4-yl)-thiophen-2-ylmethanamine
CID 102803051
methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate
CID 16740606
3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile
CID 80745173

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile (CID 102801630) is 3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile is Cc1nn(C)cc1C(=O)C(C#N)c1cccs1.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile?
The InChIKey is SGJDYJSPTZGXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-8-10(7-15(2)14-8)12(16)9(6-13)11-4-3-5-17-11/h3-5,7,9H,1-2H3.
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile?
3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile has a molecular weight of 245.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile is sourced from PubChem (CID 102801630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).