2-chloro-4-[N-ethyl-2-methyl-5-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile

C20H19ClN4 — CID 155527007

IUPAC2-chloro-4-[N-ethyl-2-methyl-5-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2cn[nH]c2C)ccc1C
InChIInChI=1S/C20H19ClN4/c1-4-25(17-8-7-16(11-22)19(21)10-17)20-9-15(6-5-13(20)2)18-12-23-24-14(18)3/h5-10,12H,4H2,1-3H3,(H,23,24)
InChIKeyJOPOHMHAWIRGLI-UHFFFAOYSA-N
MW350.85 g/mol
LogP5.38
Rot. Bonds4

About 2-chloro-4-[N-ethyl-2-methyl-5-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile

2-chloro-4-[N-ethyl-2-methyl-5-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile (PubChem CID 155527007) 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-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[N-ethyl-2-methyl-5-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile
PubChem CID155527007
Molecular FormulaC20H19ClN4
Molecular Weight350.85 g/mol
Exact Mass350.13
IUPAC Name2-chloro-4-[N-ethyl-2-methyl-5-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2cn[nH]c2C)ccc1C
InChIInChI=1S/C20H19ClN4/c1-4-25(17-8-7-16(11-22)19(21)10-17)20-9-15(6-5-13(20)2)18-12-23-24-14(18)3/h5-10,12H,4H2,1-3H3,(H,23,24)
InChIKeyJOPOHMHAWIRGLI-UHFFFAOYSA-N
XLogP5.38
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.85
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[N-ethyl-2-methyl-5-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile?
The IUPAC name of 2-chloro-4-[N-ethyl-2-methyl-5-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile (CID 155527007) is 2-chloro-4-[N-ethyl-2-methyl-5-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[N-ethyl-2-methyl-5-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile?
The canonical SMILES for 2-chloro-4-[N-ethyl-2-methyl-5-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile is CCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2cn[nH]c2C)ccc1C.
What is the InChIKey of 2-chloro-4-[N-ethyl-2-methyl-5-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile?
The InChIKey is JOPOHMHAWIRGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4/c1-4-25(17-8-7-16(11-22)19(21)10-17)20-9-15(6-5-13(20)2)18-12-23-24-14(18)3/h5-10,12H,4H2,1-3H3,(H,23,24).
What are the key properties of 2-chloro-4-[N-ethyl-2-methyl-5-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile?
2-chloro-4-[N-ethyl-2-methyl-5-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile has a molecular weight of 350.85 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[N-ethyl-2-methyl-5-(5-methyl-1H-pyrazol-4-yl)anilino]benzonitrile is sourced from PubChem (CID 155527007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).