2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile

C18H16ClN3 — CID 5295022

IUPAC2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile
SMILESCc1ccccc1C(C#N)N1CCC(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C18H16ClN3/c1-13-4-2-3-5-16(13)18(12-20)22-11-10-17(21-22)14-6-8-15(19)9-7-14/h2-9,18H,10-11H2,1H3
InChIKeyAJMUZCXKFLWPIT-UHFFFAOYSA-N
MW309.80 g/mol
LogP4.32
Rot. Bonds3

About 2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile

2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile (PubChem CID 5295022) has the molecular formula C18H16ClN3 and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile
PubChem CID5295022
Molecular FormulaC18H16ClN3
Molecular Weight309.80 g/mol
Exact Mass309.10
IUPAC Name2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile
SMILESCc1ccccc1C(C#N)N1CCC(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C18H16ClN3/c1-13-4-2-3-5-16(13)18(12-20)22-11-10-17(21-22)14-6-8-15(19)9-7-14/h2-9,18H,10-11H2,1H3
InChIKeyAJMUZCXKFLWPIT-UHFFFAOYSA-N
XLogP4.32
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile?
The IUPAC name of 2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile (CID 5295022) is 2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile?
The canonical SMILES for 2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile is Cc1ccccc1C(C#N)N1CCC(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile?
The InChIKey is AJMUZCXKFLWPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3/c1-13-4-2-3-5-16(13)18(12-20)22-11-10-17(21-22)14-6-8-15(19)9-7-14/h2-9,18H,10-11H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile?
2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile has a molecular weight of 309.80 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenyl)acetonitrile is sourced from PubChem (CID 5295022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).