2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile

C20H17Cl2N3 — CID 143769975

IUPAC2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
SMILESCc1ccc(Cn2nc(C)c(-c3ccc(C#N)c(Cl)c3)c2C)c(Cl)c1
InChIInChI=1S/C20H17Cl2N3/c1-12-4-5-17(18(21)8-12)11-25-14(3)20(13(2)24-25)15-6-7-16(10-23)19(22)9-15/h4-9H,11H2,1-3H3
InChIKeyUVFDCVZKEXISHA-UHFFFAOYSA-N
MW370.28 g/mol
LogP5.70
Rot. Bonds3

About 2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile

2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile (PubChem CID 143769975) has the molecular formula C20H17Cl2N3 and a molecular weight of 370.28 g/mol. Its IUPAC name is 2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
PubChem CID143769975
Molecular FormulaC20H17Cl2N3
Molecular Weight370.28 g/mol
Exact Mass369.08
IUPAC Name2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
SMILESCc1ccc(Cn2nc(C)c(-c3ccc(C#N)c(Cl)c3)c2C)c(Cl)c1
InChIInChI=1S/C20H17Cl2N3/c1-12-4-5-17(18(21)8-12)11-25-14(3)20(13(2)24-25)15-6-7-16(10-23)19(22)9-15/h4-9H,11H2,1-3H3
InChIKeyUVFDCVZKEXISHA-UHFFFAOYSA-N
XLogP5.70
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.28
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[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
2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143770009
4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile
CID 175265520
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-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143770026
2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143770010
4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile
CID 102665194
4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile
CID 70879459
1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine
CID 106869740
1-[(2-chloro-4-methylphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107072981

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile (CID 143769975) is 2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile is Cc1ccc(Cn2nc(C)c(-c3ccc(C#N)c(Cl)c3)c2C)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?
The InChIKey is UVFDCVZKEXISHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3/c1-12-4-5-17(18(21)8-12)11-25-14(3)20(13(2)24-25)15-6-7-16(10-23)19(22)9-15/h4-9H,11H2,1-3H3.
What are the key properties of 2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?
2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile has a molecular weight of 370.28 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile is sourced from PubChem (CID 143769975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).