3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile

C16H17N3O2 — CID 102801620

IUPAC3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
SMILESCCOc1ccc(C(C#N)C(=O)c2cn(C)nc2C)cc1
InChIInChI=1S/C16H17N3O2/c1-4-21-13-7-5-12(6-8-13)14(9-17)16(20)15-10-19(3)18-11(15)2/h5-8,10,14H,4H2,1-3H3
InChIKeySLQUGNBSNVYMRV-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.62
Rot. Bonds5

About 3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile

3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile (PubChem CID 102801620) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
PubChem CID102801620
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
SMILESCCOc1ccc(C(C#N)C(=O)c2cn(C)nc2C)cc1
InChIInChI=1S/C16H17N3O2/c1-4-21-13-7-5-12(6-8-13)14(9-17)16(20)15-10-19(3)18-11(15)2/h5-8,10,14H,4H2,1-3H3
InChIKeySLQUGNBSNVYMRV-UHFFFAOYSA-N
XLogP2.62
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-ethoxyphenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 103118513
2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
CID 107972442
3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 102801609
3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 43157185
2-cyano-2-(4-ethoxyphenyl)acetic acid
CID 63272630
3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 102801630
2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile
CID 102801635
2-(4-ethoxyphenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43334740
2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 43334112
N-(1,3-dimethylpyrazol-4-yl)-4-ethoxybenzamide
CID 19346026
2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile
CID 63833452
2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 19588271

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile (CID 102801620) is 3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile is CCOc1ccc(C(C#N)C(=O)c2cn(C)nc2C)cc1.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile?
The InChIKey is SLQUGNBSNVYMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-4-21-13-7-5-12(6-8-13)14(9-17)16(20)15-10-19(3)18-11(15)2/h5-8,10,14H,4H2,1-3H3.
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile?
3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile has a molecular weight of 283.33 g/mol, XLogP of 2.62, 5 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)-2-(4-ethoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 102801620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).