1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile

C11H7Cl2N3 — CID 72545062

IUPAC1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)cc1C#N
InChIInChI=1S/C11H7Cl2N3/c1-7-8(5-14)6-16(15-7)9-2-3-10(12)11(13)4-9/h2-4,6H,1H3
InChIKeyFJUOTAHLQPZNBD-UHFFFAOYSA-N
MW252.10 g/mol
LogP3.36
Rot. Bonds1

About 1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile

1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile (PubChem CID 72545062) has the molecular formula C11H7Cl2N3 and a molecular weight of 252.10 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile
PubChem CID72545062
Molecular FormulaC11H7Cl2N3
Molecular Weight252.10 g/mol
Exact Mass251.00
IUPAC Name1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccc(Cl)c(Cl)c2)cc1C#N
InChIInChI=1S/C11H7Cl2N3/c1-7-8(5-14)6-16(15-7)9-2-3-10(12)11(13)4-9/h2-4,6H,1H3
InChIKeyFJUOTAHLQPZNBD-UHFFFAOYSA-N
XLogP3.36
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-1H-pyrazole
CID 12238133
1-(3,4-Dichlorophenyl)-3,5-dimethylpyrazole
CID 1072358
1-(4-chlorophenyl)-1H-pyrazole
CID 12238132
1-(3,4-dichlorophenyl)-1H-pyrazole
CID 20572459
5-Chloro-1-phenyl-1H-pyrazole-4-carbonitrile
CID 46741285
3-(chloromethyl)-1-(4-chlorophenyl)-1H-pyrazole
CID 65815050
1-(3-Chlorophenyl)-3-methylpyrazole-4-carbonitrile
CID 72545059
1-(2,4-Dichlorophenyl)-3-methylpyrazole-4-carbonitrile
CID 72545060
1-(3,5-Dichlorophenyl)-3-methylpyrazole-4-carbonitrile
CID 72545061
1-(4-Chlorophenyl)-3-methylpyrazole-4-carbonitrile
CID 72545291
5-[1-(3,4-dichlorophenyl)-3-methylpyrazol-4-yl]-2H-tetrazole
CID 72545540
1H-Pyrazole-4-carbonitrile, 3-methyl-1-phenyl-
CID 3780676

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile (CID 72545062) is 1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile is Cc1nn(-c2ccc(Cl)c(Cl)c2)cc1C#N.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile?
The InChIKey is FJUOTAHLQPZNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3/c1-7-8(5-14)6-16(15-7)9-2-3-10(12)11(13)4-9/h2-4,6H,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile?
1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile has a molecular weight of 252.10 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 72545062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).