2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile

C20H20ClN3 — CID 143770009

IUPAC2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
SMILESC=C/C(=C\C=C/C)Cn1nc(C)c(-c2ccc(C#N)c(Cl)c2)c1C
InChIInChI=1S/C20H20ClN3/c1-5-7-8-16(6-2)13-24-15(4)20(14(3)23-24)17-9-10-18(12-22)19(21)11-17/h5-11H,2,13H2,1,3-4H3/b7-5-,16-8+
InChIKeyODNDQBBKAMUJGM-ACKKYSEPSA-N
MW337.85 g/mol
LogP5.38
Rot. Bonds5

About 2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile

2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile (PubChem CID 143770009) has the molecular formula C20H20ClN3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
PubChem CID143770009
Molecular FormulaC20H20ClN3
Molecular Weight337.85 g/mol
Exact Mass337.13
IUPAC Name2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
SMILESC=C/C(=C\C=C/C)Cn1nc(C)c(-c2ccc(C#N)c(Cl)c2)c1C
InChIInChI=1S/C20H20ClN3/c1-5-7-8-16(6-2)13-24-15(4)20(14(3)23-24)17-9-10-18(12-22)19(21)11-17/h5-11H,2,13H2,1,3-4H3/b7-5-,16-8+
InChIKeyODNDQBBKAMUJGM-ACKKYSEPSA-N
XLogP5.38
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.85
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143770026
butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile
CID 143770032
2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143770010
2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143769975
[4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid
CID 68507122
2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride
CID 87476758
2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 68505374
4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile
CID 175265520
2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane
CID 143769932
2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile
CID 155331595
4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile
CID 70879459
2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile
CID 68967000

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile (CID 143770009) is 2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile is C=C/C(=C\C=C/C)Cn1nc(C)c(-c2ccc(C#N)c(Cl)c2)c1C.
What is the InChIKey of 2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?
The InChIKey is ODNDQBBKAMUJGM-ACKKYSEPSA-N. The full InChI is InChI=1S/C20H20ClN3/c1-5-7-8-16(6-2)13-24-15(4)20(14(3)23-24)17-9-10-18(12-22)19(21)11-17/h5-11H,2,13H2,1,3-4H3/b7-5-,16-8+.
What are the key properties of 2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?
2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile has a molecular weight of 337.85 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile is sourced from PubChem (CID 143770009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).