2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile

C22H20N4O2 — CID 1114091

IUPAC2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile
SMILESCOc1ccccc1[C@@H](C(C#N)C#N)[C@@H]1C(=O)N(Cc2ccccc2)N=C1C
InChIInChI=1S/C22H20N4O2/c1-15-20(22(27)26(25-15)14-16-8-4-3-5-9-16)21(17(12-23)13-24)18-10-6-7-11-19(18)28-2/h3-11,17,20-21H,14H2,1-2H3/t20-,21-/m1/s1
InChIKeyLUORPJDVYTXPIN-NHCUHLMSSA-N
MW372.43 g/mol
LogP3.48
Rot. Bonds6

About 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile

2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile (PubChem CID 1114091) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile
PubChem CID1114091
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile
SMILESCOc1ccccc1[C@@H](C(C#N)C#N)[C@@H]1C(=O)N(Cc2ccccc2)N=C1C
InChIInChI=1S/C22H20N4O2/c1-15-20(22(27)26(25-15)14-16-8-4-3-5-9-16)21(17(12-23)13-24)18-10-6-7-11-19(18)28-2/h3-11,17,20-21H,14H2,1-2H3/t20-,21-/m1/s1
InChIKeyLUORPJDVYTXPIN-NHCUHLMSSA-N
XLogP3.48
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile
CID 1114071
2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]propanedinitrile
CID 1114079
2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile
CID 1239144
2-(2-methoxyphenyl)-3-oxo-4-phenylbutanenitrile
CID 174608687
4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid
CID 82139690
2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile
CID 44604082
2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile
CID 5087729
3-amino-2-(2-methoxyphenyl)propanenitrile
CID 82503443
2-(2-methoxyphenyl)-3-morpholin-4-ylpropanenitrile
CID 82086146
2-(2-methoxyphenyl)-3-pyridin-4-ylpropanenitrile
CID 82084081
1-benzyl-3-methyl-N-(6-methyl-3-pyridinyl)-5-oxo-4H-pyrazole-4-carboxamide
CID 166222222
2-ethoxy-2-(2-methoxyphenyl)acetonitrile
CID 66073171

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile?
The IUPAC name of 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile (CID 1114091) is 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile?
The canonical SMILES for 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile is COc1ccccc1[C@@H](C(C#N)C#N)[C@@H]1C(=O)N(Cc2ccccc2)N=C1C.
What is the InChIKey of 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile?
The InChIKey is LUORPJDVYTXPIN-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-15-20(22(27)26(25-15)14-16-8-4-3-5-9-16)21(17(12-23)13-24)18-10-6-7-11-19(18)28-2/h3-11,17,20-21H,14H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile?
2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile has a molecular weight of 372.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile is sourced from PubChem (CID 1114091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).