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

C14H11ClN4O — CID 5239217

IUPAC2-[(4-chlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCC1=NNC(=O)C1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIInChI=1S/C14H11ClN4O/c1-8-12(14(20)19-18-8)13(10(6-16)7-17)9-2-4-11(15)5-3-9/h2-5,10,12-13H,1H3,(H,19,20)
InChIKeyFTHLGEWJETWHOJ-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.21
Rot. Bonds3

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

2-[(4-chlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile (PubChem CID 5239217) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile
PubChem CID5239217
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name2-[(4-chlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCC1=NNC(=O)C1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIInChI=1S/C14H11ClN4O/c1-8-12(14(20)19-18-8)13(10(6-16)7-17)9-2-4-11(15)5-3-9/h2-5,10,12-13H,1H3,(H,19,20)
InChIKeyFTHLGEWJETWHOJ-UHFFFAOYSA-N
XLogP2.21
TPSA89.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile?
The IUPAC name of 2-[(4-chlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile (CID 5239217) is 2-[(4-chlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile?
The canonical SMILES for 2-[(4-chlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile is CC1=NNC(=O)C1C(c1ccc(Cl)cc1)C(C#N)C#N.
What is the InChIKey of 2-[(4-chlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile?
The InChIKey is FTHLGEWJETWHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O/c1-8-12(14(20)19-18-8)13(10(6-16)7-17)9-2-4-11(15)5-3-9/h2-5,10,12-13H,1H3,(H,19,20).
What are the key properties of 2-[(4-chlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile?
2-[(4-chlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile has a molecular weight of 286.72 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile is sourced from PubChem (CID 5239217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).