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

C14H12N4O — CID 3576117

IUPAC2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile
SMILESCc1[nH][nH]c(=O)c1C(c1ccccc1)C(C#N)C#N
InChIInChI=1S/C14H12N4O/c1-9-12(14(19)18-17-9)13(11(7-15)8-16)10-5-3-2-4-6-10/h2-6,11,13H,1H3,(H2,17,18,19)
InChIKeyPREWUOUZXDHVOV-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.81
Rot. Bonds3

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

2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile (PubChem CID 3576117) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile.

Molecular Properties

Compound Name2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile
PubChem CID3576117
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile
SMILESCc1[nH][nH]c(=O)c1C(c1ccccc1)C(C#N)C#N
InChIInChI=1S/C14H12N4O/c1-9-12(14(19)18-17-9)13(11(7-15)8-16)10-5-3-2-4-6-10/h2-6,11,13H,1H3,(H2,17,18,19)
InChIKeyPREWUOUZXDHVOV-UHFFFAOYSA-N
XLogP1.81
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-Chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
CID 653608
4,4'-((4-Fluorophenyl)methylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 3146764
4,4'-(p-Tolylmethylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 2911710
2-[(4-bromophenyl)(3-hydroxy-5-propyl-1H-pyrazol-4-yl)methyl]malononitrile
CID 5199439
4-Benzyl-1,2-dihydro-5-methyl-3H-pyrazol-3-one
CID 6922806
2-[(5-Hydroxy-3-propyl-1H-pyrazol-4-yl)-phenyl-methyl]-malononitrile
CID 649523
((3-Methyl-5-oxo(2-pyrazolin-4-YL))phenylmethyl)methane-1,1-dicarbonitrile
CID 2840303
4-(2,2-dicyano-1-phenylethyl)-5-hydroxy-3-methyl-1H-pyrazole-1-carbothioamide
CID 3117072
2-[(4-Chloro-phenyl)-(3-hydroxy-5-propyl-1H-pyrazol-4-yl)-methyl]-malononitrile
CID 3156486
6-(4-Fluorophenyl)-4-phenyl-1,2,4,5-tetrahydroindazol-3-one
CID 71570799
2-Phenylbutanohydrazide
CID 346716
4,4'-(Phenylmethylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 3273921

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile?
The IUPAC name of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile (CID 3576117) is 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile.
What is the SMILES notation for 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile?
The canonical SMILES for 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile is Cc1[nH][nH]c(=O)c1C(c1ccccc1)C(C#N)C#N.
What is the InChIKey of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile?
The InChIKey is PREWUOUZXDHVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c1-9-12(14(19)18-17-9)13(11(7-15)8-16)10-5-3-2-4-6-10/h2-6,11,13H,1H3,(H2,17,18,19).
What are the key properties of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile?
2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile has a molecular weight of 252.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile is sourced from PubChem (CID 3576117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).