3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile

C11H7Cl2N3 — CID 15116022

IUPAC3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C11H7Cl2N3/c1-16-6-7(5-14)11(15-16)9-3-2-8(12)4-10(9)13/h2-4,6H,1H3
InChIKeyDIOLWEBAPMEDPW-UHFFFAOYSA-N
MW252.10 g/mol
LogP3.27
Rot. Bonds1

About 3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile

3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile (PubChem CID 15116022) has the molecular formula C11H7Cl2N3 and a molecular weight of 252.10 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile
PubChem CID15116022
Molecular FormulaC11H7Cl2N3
Molecular Weight252.10 g/mol
Exact Mass251.00
IUPAC Name3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C11H7Cl2N3/c1-16-6-7(5-14)11(15-16)9-3-2-8(12)4-10(9)13/h2-4,6H,1H3
InChIKeyDIOLWEBAPMEDPW-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile (CID 15116022) is 3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile is Cn1cc(C#N)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile?
The InChIKey is DIOLWEBAPMEDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3/c1-16-6-7(5-14)11(15-16)9-3-2-8(12)4-10(9)13/h2-4,6H,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile?
3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile has a molecular weight of 252.10 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 15116022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).