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

C16H16N4O — CID 649523

IUPAC2-[(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile
SMILESCCCc1[nH][nH]c(=O)c1C(c1ccccc1)C(C#N)C#N
InChIInChI=1S/C16H16N4O/c1-2-6-13-15(16(21)20-19-13)14(12(9-17)10-18)11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6H2,1H3,(H2,19,20,21)
InChIKeyHPFUZDVPMPXMLA-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.45
Rot. Bonds5

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

2-[(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile (PubChem CID 649523) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile.

Molecular Properties

Compound Name2-[(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile
PubChem CID649523
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-[(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile
SMILESCCCc1[nH][nH]c(=O)c1C(c1ccccc1)C(C#N)C#N
InChIInChI=1S/C16H16N4O/c1-2-6-13-15(16(21)20-19-13)14(12(9-17)10-18)11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6H2,1H3,(H2,19,20,21)
InChIKeyHPFUZDVPMPXMLA-UHFFFAOYSA-N
XLogP2.45
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.45
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
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
4,4'-(Phenylmethylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 3273921
4-(4-Isopropylbenzyl)-5-trifluoromethyl-1,2-dihydro-3H-pyrazol-3-one
CID 10517149
4-[(4-Tert-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 10494292
4-[(4-Butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 10661786

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile?
The IUPAC name of 2-[(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile (CID 649523) is 2-[(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile.
What is the SMILES notation for 2-[(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile?
The canonical SMILES for 2-[(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile is CCCc1[nH][nH]c(=O)c1C(c1ccccc1)C(C#N)C#N.
What is the InChIKey of 2-[(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile?
The InChIKey is HPFUZDVPMPXMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-2-6-13-15(16(21)20-19-13)14(12(9-17)10-18)11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6H2,1H3,(H2,19,20,21).
What are the key properties of 2-[(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile?
2-[(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile has a molecular weight of 280.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)-phenylmethyl]propanedinitrile is sourced from PubChem (CID 649523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).