2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile

C16H15ClN4O — CID 653608

IUPAC2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCCCc1[nH][nH]c(=O)c1C(c1cccc(Cl)c1)C(C#N)C#N
InChIInChI=1S/C16H15ClN4O/c1-2-4-13-15(16(22)21-20-13)14(11(8-18)9-19)10-5-3-6-12(17)7-10/h3,5-7,11,14H,2,4H2,1H3,(H2,20,21,22)
InChIKeyXZBNCNIMVWBANH-UHFFFAOYSA-N
MW314.78 g/mol
LogP3.10
Rot. Bonds5

About 2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile

2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile (PubChem CID 653608) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
PubChem CID653608
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC Name2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCCCc1[nH][nH]c(=O)c1C(c1cccc(Cl)c1)C(C#N)C#N
InChIInChI=1S/C16H15ClN4O/c1-2-4-13-15(16(22)21-20-13)14(11(8-18)9-19)10-5-3-6-12(17)7-10/h3,5-7,11,14H,2,4H2,1H3,(H2,20,21,22)
InChIKeyXZBNCNIMVWBANH-UHFFFAOYSA-N
XLogP3.10
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The IUPAC name of 2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile (CID 653608) is 2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The canonical SMILES for 2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile is CCCc1[nH][nH]c(=O)c1C(c1cccc(Cl)c1)C(C#N)C#N.
What is the InChIKey of 2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The InChIKey is XZBNCNIMVWBANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c1-2-4-13-15(16(22)21-20-13)14(11(8-18)9-19)10-5-3-6-12(17)7-10/h3,5-7,11,14H,2,4H2,1H3,(H2,20,21,22).
What are the key properties of 2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile has a molecular weight of 314.78 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile is sourced from PubChem (CID 653608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).