2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile

C20H19ClN4 — CID 155561021

IUPAC2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2ccnn2C)ccc1C
InChIInChI=1S/C20H19ClN4/c1-4-25(17-8-7-16(13-22)18(21)12-17)20-11-15(6-5-14(20)2)19-9-10-23-24(19)3/h5-12H,4H2,1-3H3
InChIKeyYPFOQKFALYCSJJ-UHFFFAOYSA-N
MW350.85 g/mol
LogP5.08
Rot. Bonds4

About 2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile

2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile (PubChem CID 155561021) has the molecular formula C20H19ClN4 and a molecular weight of 350.85 g/mol. Its IUPAC name is 2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile
PubChem CID155561021
Molecular FormulaC20H19ClN4
Molecular Weight350.85 g/mol
Exact Mass350.13
IUPAC Name2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2ccnn2C)ccc1C
InChIInChI=1S/C20H19ClN4/c1-4-25(17-8-7-16(13-22)18(21)12-17)20-11-15(6-5-14(20)2)19-9-10-23-24(19)3/h5-12H,4H2,1-3H3
InChIKeyYPFOQKFALYCSJJ-UHFFFAOYSA-N
XLogP5.08
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.85
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile 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-Chloro-4-[4-[2-(4-fluorophenyl)ethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
CID 57400047
4-((2-chlorobenzyl)(1-(1-methyl-1H-pyrazol-5-yl)ethyl)amino)-2-chlorobenzonitrile
CID 45267201
2-chloro-4-[N-ethyl-2-methyl-5-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile
CID 155527007
2-chloro-4-(N-ethyl-2-methyl-5-pyrazol-1-ylanilino)benzonitrile
CID 155529847
4-[1-[(2S)-2-anilinopropyl]pyrazol-3-yl]-2-chlorobenzonitrile
CID 155536822
2-chloro-4-[1-[(2S)-2-(naphthalen-1-ylamino)propyl]pyrazol-3-yl]benzonitrile
CID 155549107
2-chloro-4-[N-ethyl-2-methyl-5-(1H-pyrazol-4-yl)anilino]benzonitrile
CID 155556473
2-chloro-4-[1-[(2S)-2-(naphthalen-2-ylamino)propyl]pyrazol-3-yl]benzonitrile
CID 155549808
US10617680, Example 371
CID 135355539
US10617680, Example 369
CID 135355626
1-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]-5-methyl-3-phenylpyrazole-4-carbonitrile
CID 122189362
2-((3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)methylene)malononitrile
CID 724355

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile?
The IUPAC name of 2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile (CID 155561021) is 2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile?
The canonical SMILES for 2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile is CCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2ccnn2C)ccc1C.
What is the InChIKey of 2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile?
The InChIKey is YPFOQKFALYCSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4/c1-4-25(17-8-7-16(13-22)18(21)12-17)20-11-15(6-5-14(20)2)19-9-10-23-24(19)3/h5-12H,4H2,1-3H3.
What are the key properties of 2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile?
2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile has a molecular weight of 350.85 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile is sourced from PubChem (CID 155561021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).