2-chloro-4-(N-ethyl-2-methyl-5-pyrazol-1-ylanilino)benzonitrile

C19H17ClN4 — CID 155529847

IUPAC2-chloro-4-(N-ethyl-2-methyl-5-pyrazol-1-ylanilino)benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(-n2cccn2)ccc1C
InChIInChI=1S/C19H17ClN4/c1-3-23(16-8-6-15(13-21)18(20)11-16)19-12-17(7-5-14(19)2)24-10-4-9-22-24/h4-12H,3H2,1-2H3
InChIKeyRHENPMAODJNVBM-UHFFFAOYSA-N
MW336.83 g/mol
LogP4.86
Rot. Bonds4

About 2-chloro-4-(N-ethyl-2-methyl-5-pyrazol-1-ylanilino)benzonitrile

2-chloro-4-(N-ethyl-2-methyl-5-pyrazol-1-ylanilino)benzonitrile (PubChem CID 155529847) has the molecular formula C19H17ClN4 and a molecular weight of 336.83 g/mol. Its IUPAC name is 2-chloro-4-(N-ethyl-2-methyl-5-pyrazol-1-ylanilino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(N-ethyl-2-methyl-5-pyrazol-1-ylanilino)benzonitrile
PubChem CID155529847
Molecular FormulaC19H17ClN4
Molecular Weight336.83 g/mol
Exact Mass336.11
IUPAC Name2-chloro-4-(N-ethyl-2-methyl-5-pyrazol-1-ylanilino)benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(-n2cccn2)ccc1C
InChIInChI=1S/C19H17ClN4/c1-3-23(16-8-6-15(13-21)18(20)11-16)19-12-17(7-5-14(19)2)24-10-4-9-22-24/h4-12H,3H2,1-2H3
InChIKeyRHENPMAODJNVBM-UHFFFAOYSA-N
XLogP4.86
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(N-ethyl-2-methyl-5-pyrazol-1-ylanilino)benzonitrile?
The IUPAC name of 2-chloro-4-(N-ethyl-2-methyl-5-pyrazol-1-ylanilino)benzonitrile (CID 155529847) is 2-chloro-4-(N-ethyl-2-methyl-5-pyrazol-1-ylanilino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(N-ethyl-2-methyl-5-pyrazol-1-ylanilino)benzonitrile?
The canonical SMILES for 2-chloro-4-(N-ethyl-2-methyl-5-pyrazol-1-ylanilino)benzonitrile is CCN(c1ccc(C#N)c(Cl)c1)c1cc(-n2cccn2)ccc1C.
What is the InChIKey of 2-chloro-4-(N-ethyl-2-methyl-5-pyrazol-1-ylanilino)benzonitrile?
The InChIKey is RHENPMAODJNVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4/c1-3-23(16-8-6-15(13-21)18(20)11-16)19-12-17(7-5-14(19)2)24-10-4-9-22-24/h4-12H,3H2,1-2H3.
What are the key properties of 2-chloro-4-(N-ethyl-2-methyl-5-pyrazol-1-ylanilino)benzonitrile?
2-chloro-4-(N-ethyl-2-methyl-5-pyrazol-1-ylanilino)benzonitrile has a molecular weight of 336.83 g/mol, XLogP of 4.86, 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-pyrazol-1-ylanilino)benzonitrile is sourced from PubChem (CID 155529847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).