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

C20H15ClN4O — CID 1239144

IUPAC2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1[C@@H](c1ccccc1Cl)C(C#N)C#N
InChIInChI=1S/C20H15ClN4O/c1-13-18(20(26)25(24-13)15-7-3-2-4-8-15)19(14(11-22)12-23)16-9-5-6-10-17(16)21/h2-10,14,18-19H,1H3/t18-,19-/m1/s1
InChIKeyWIJSAXPPEWLGOQ-RTBURBONSA-N
MW362.82 g/mol
LogP4.13
Rot. Bonds4

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

2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile (PubChem CID 1239144) has the molecular formula C20H15ClN4O and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile
PubChem CID1239144
Molecular FormulaC20H15ClN4O
Molecular Weight362.82 g/mol
Exact Mass362.09
IUPAC Name2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1[C@@H](c1ccccc1Cl)C(C#N)C#N
InChIInChI=1S/C20H15ClN4O/c1-13-18(20(26)25(24-13)15-7-3-2-4-8-15)19(14(11-22)12-23)16-9-5-6-10-17(16)21/h2-10,14,18-19H,1H3/t18-,19-/m1/s1
InChIKeyWIJSAXPPEWLGOQ-RTBURBONSA-N
XLogP4.13
TPSA80.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile with MolForge

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Related Compounds

2-[(R)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]methyl]propanedinitrile
CID 98158234
(4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124807573
2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 5128089
(4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one
CID 27042948
4-[(2-chlorophenyl)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 2856880
(4R)-5-methyl-4-[[(4R)-3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 98152479
5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one
CID 164681322
N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide
CID 98158170
(4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 51563584
4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 43835372
2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-methoxyphenyl)methyl]propanedinitrile
CID 1114071
(4R)-4-[(R)-(2,4-dichlorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 27862163

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile?
The IUPAC name of 2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile (CID 1239144) is 2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile.
What is the SMILES notation for 2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile?
The canonical SMILES for 2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile is CC1=NN(c2ccccc2)C(=O)[C@H]1[C@@H](c1ccccc1Cl)C(C#N)C#N.
What is the InChIKey of 2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile?
The InChIKey is WIJSAXPPEWLGOQ-RTBURBONSA-N. The full InChI is InChI=1S/C20H15ClN4O/c1-13-18(20(26)25(24-13)15-7-3-2-4-8-15)19(14(11-22)12-23)16-9-5-6-10-17(16)21/h2-10,14,18-19H,1H3/t18-,19-/m1/s1.
What are the key properties of 2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile?
2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile has a molecular weight of 362.82 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(2-chlorophenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]propanedinitrile is sourced from PubChem (CID 1239144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).