2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile

C21H21ClN4 — CID 155331595

IUPAC2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile
SMILESCc1ccc(-c2c(C)nn(C)c2C)cc1N(C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H21ClN4/c1-13-6-7-16(21-14(2)24-26(5)15(21)3)10-20(13)25(4)18-9-8-17(12-23)19(22)11-18/h6-11H,1-5H3
InChIKeyKRYWDJDDCCHJIM-UHFFFAOYSA-N
MW364.88 g/mol
LogP5.31
Rot. Bonds3

About 2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile

2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile (PubChem CID 155331595) has the molecular formula C21H21ClN4 and a molecular weight of 364.88 g/mol. Its IUPAC name is 2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile
PubChem CID155331595
Molecular FormulaC21H21ClN4
Molecular Weight364.88 g/mol
Exact Mass364.15
IUPAC Name2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile
SMILESCc1ccc(-c2c(C)nn(C)c2C)cc1N(C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H21ClN4/c1-13-6-7-16(21-14(2)24-26(5)15(21)3)10-20(13)25(4)18-9-8-17(12-23)19(22)11-18/h6-11H,1-5H3
InChIKeyKRYWDJDDCCHJIM-UHFFFAOYSA-N
XLogP5.31
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.88
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[N-ethyl-2-methyl-5-(1H-pyrazol-4-yl)anilino]benzonitrile
CID 155556473
2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143769975
4-(4-chlorophenyl)-1,3,5-trimethylpyrazole
CID 142305322
2-chloro-4-(4-hydroxy-N-methylanilino)benzonitrile
CID 107735142
1-[2-chloro-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone
CID 82779554
2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane
CID 143769932
tert-butyl N-[[4-[(3-chloro-4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino)methyl]cyclohexyl]methyl]carbamate
CID 155331811
2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
CID 65307163
[4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid
CID 68507122
2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile
CID 134414375
2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride
CID 87476758
2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143770009

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile?
The IUPAC name of 2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile (CID 155331595) is 2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile?
The canonical SMILES for 2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile is Cc1ccc(-c2c(C)nn(C)c2C)cc1N(C)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile?
The InChIKey is KRYWDJDDCCHJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4/c1-13-6-7-16(21-14(2)24-26(5)15(21)3)10-20(13)25(4)18-9-8-17(12-23)19(22)11-18/h6-11H,1-5H3.
What are the key properties of 2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile?
2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile has a molecular weight of 364.88 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile is sourced from PubChem (CID 155331595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).