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

C19H17ClN4 — CID 155556473

IUPAC2-chloro-4-[N-ethyl-2-methyl-5-(1H-pyrazol-4-yl)anilino]benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2cn[nH]c2)ccc1C
InChIInChI=1S/C19H17ClN4/c1-3-24(17-7-6-15(10-21)18(20)9-17)19-8-14(5-4-13(19)2)16-11-22-23-12-16/h4-9,11-12H,3H2,1-2H3,(H,22,23)
InChIKeyQFEXBMBQMXVSBB-UHFFFAOYSA-N
MW336.83 g/mol
LogP5.07
Rot. Bonds4

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

2-chloro-4-[N-ethyl-2-methyl-5-(1H-pyrazol-4-yl)anilino]benzonitrile (PubChem CID 155556473) 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-(1H-pyrazol-4-yl)anilino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[N-ethyl-2-methyl-5-(1H-pyrazol-4-yl)anilino]benzonitrile
PubChem CID155556473
Molecular FormulaC19H17ClN4
Molecular Weight336.83 g/mol
Exact Mass336.11
IUPAC Name2-chloro-4-[N-ethyl-2-methyl-5-(1H-pyrazol-4-yl)anilino]benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2cn[nH]c2)ccc1C
InChIInChI=1S/C19H17ClN4/c1-3-24(17-7-6-15(10-21)18(20)9-17)19-8-14(5-4-13(19)2)16-11-22-23-12-16/h4-9,11-12H,3H2,1-2H3,(H,22,23)
InChIKeyQFEXBMBQMXVSBB-UHFFFAOYSA-N
XLogP5.07
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.83
LogP ≤ 55.07
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-(1H-pyrazol-4-yl)anilino]benzonitrile?
The IUPAC name of 2-chloro-4-[N-ethyl-2-methyl-5-(1H-pyrazol-4-yl)anilino]benzonitrile (CID 155556473) is 2-chloro-4-[N-ethyl-2-methyl-5-(1H-pyrazol-4-yl)anilino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[N-ethyl-2-methyl-5-(1H-pyrazol-4-yl)anilino]benzonitrile?
The canonical SMILES for 2-chloro-4-[N-ethyl-2-methyl-5-(1H-pyrazol-4-yl)anilino]benzonitrile is CCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2cn[nH]c2)ccc1C.
What is the InChIKey of 2-chloro-4-[N-ethyl-2-methyl-5-(1H-pyrazol-4-yl)anilino]benzonitrile?
The InChIKey is QFEXBMBQMXVSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4/c1-3-24(17-7-6-15(10-21)18(20)9-17)19-8-14(5-4-13(19)2)16-11-22-23-12-16/h4-9,11-12H,3H2,1-2H3,(H,22,23).
What are the key properties of 2-chloro-4-[N-ethyl-2-methyl-5-(1H-pyrazol-4-yl)anilino]benzonitrile?
2-chloro-4-[N-ethyl-2-methyl-5-(1H-pyrazol-4-yl)anilino]benzonitrile has a molecular weight of 336.83 g/mol, XLogP of 5.07, 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-(1H-pyrazol-4-yl)anilino]benzonitrile is sourced from PubChem (CID 155556473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).