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

C16H16N4O — CID 701597

IUPAC2-[(S)-(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCCc1ccc([C@@H](c2c(C)[nH][nH]c2=O)C(C#N)C#N)cc1
InChIInChI=1S/C16H16N4O/c1-3-11-4-6-12(7-5-11)15(13(8-17)9-18)14-10(2)19-20-16(14)21/h4-7,13,15H,3H2,1-2H3,(H2,19,20,21)/t15-/m1/s1
InChIKeyFDRLCEIYHTVQMM-OAHLLOKOSA-N
MW280.33 g/mol
LogP2.37
Rot. Bonds4

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

2-[(S)-(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile (PubChem CID 701597) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(S)-(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(S)-(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
PubChem CID701597
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-[(S)-(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCCc1ccc([C@@H](c2c(C)[nH][nH]c2=O)C(C#N)C#N)cc1
InChIInChI=1S/C16H16N4O/c1-3-11-4-6-12(7-5-11)15(13(8-17)9-18)14-10(2)19-20-16(14)21/h4-7,13,15H,3H2,1-2H3,(H2,19,20,21)/t15-/m1/s1
InChIKeyFDRLCEIYHTVQMM-OAHLLOKOSA-N
XLogP2.37
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.37
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
2-[(4-Chloro-phenyl)-(3-hydroxy-5-propyl-1H-pyrazol-4-yl)-methyl]-malononitrile
CID 3156486
4,4'-(Phenylmethylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 3273921
4-(Naphthalen-2-ylmethyl)-5-propan-2-yl-1,2-dihydropyrazol-3-one
CID 10084285
4-(4-Isopropylbenzyl)-5-trifluoromethyl-1,2-dihydro-3H-pyrazol-3-one
CID 10517149
4-(4-Propylbenzyl)-5-trifluoromethyl-1,2-dihydro-3H-pyrazol-3-one
CID 10589102
4-(4-Ethylbenzyl)-5-(trifluoromethyl)-1H-pyrazole-3-ol
CID 10635723

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The IUPAC name of 2-[(S)-(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile (CID 701597) is 2-[(S)-(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(S)-(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The canonical SMILES for 2-[(S)-(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile is CCc1ccc([C@@H](c2c(C)[nH][nH]c2=O)C(C#N)C#N)cc1.
What is the InChIKey of 2-[(S)-(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The InChIKey is FDRLCEIYHTVQMM-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16N4O/c1-3-11-4-6-12(7-5-11)15(13(8-17)9-18)14-10(2)19-20-16(14)21/h4-7,13,15H,3H2,1-2H3,(H2,19,20,21)/t15-/m1/s1.
What are the key properties of 2-[(S)-(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
2-[(S)-(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile has a molecular weight of 280.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile is sourced from PubChem (CID 701597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).