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

C21H17N5O3 — CID 1114079

IUPAC2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]propanedinitrile
SMILESCC1=NN(Cc2ccccc2)C(=O)[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)C(C#N)C#N
InChIInChI=1S/C21H17N5O3/c1-14-19(21(27)25(24-14)13-15-5-3-2-4-6-15)20(17(11-22)12-23)16-7-9-18(10-8-16)26(28)29/h2-10,17,19-20H,13H2,1H3/t19-,20+/m1/s1
InChIKeyWLKNWVQEAWYUDX-UXHICEINSA-N
MW387.40 g/mol
LogP3.38
Rot. Bonds6

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

2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]propanedinitrile (PubChem CID 1114079) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]propanedinitrile
PubChem CID1114079
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]propanedinitrile
SMILESCC1=NN(Cc2ccccc2)C(=O)[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)C(C#N)C#N
InChIInChI=1S/C21H17N5O3/c1-14-19(21(27)25(24-14)13-15-5-3-2-4-6-15)20(17(11-22)12-23)16-7-9-18(10-8-16)26(28)29/h2-10,17,19-20H,13H2,1H3/t19-,20+/m1/s1
InChIKeyWLKNWVQEAWYUDX-UXHICEINSA-N
XLogP3.38
TPSA123.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-methoxyphenyl)methyl]propanedinitrile
CID 1114091
(2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile
CID 134916798
2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
CID 1039680
2-[(3-hydroxy-5-methylpyrazolidin-4-yl)-(4-nitrophenyl)methyl]propanedinitrile
CID 134081311
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
(4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 1109710
1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one
CID 57461799
2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile
CID 11493076
2,3-dichloro-3-(4-nitrophenyl)propanenitrile
CID 139607153
(2R)-2-amino-2-(4-nitrophenyl)acetonitrile
CID 130739623
1-benzyl-6-nitro-3-propan-2-yl-3,4-dihydroquinolin-2-one
CID 170748384

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]propanedinitrile?
The IUPAC name of 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]propanedinitrile (CID 1114079) is 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]propanedinitrile?
The canonical SMILES for 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]propanedinitrile is CC1=NN(Cc2ccccc2)C(=O)[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)C(C#N)C#N.
What is the InChIKey of 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]propanedinitrile?
The InChIKey is WLKNWVQEAWYUDX-UXHICEINSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-14-19(21(27)25(24-14)13-15-5-3-2-4-6-15)20(17(11-22)12-23)16-7-9-18(10-8-16)26(28)29/h2-10,17,19-20H,13H2,1H3/t19-,20+/m1/s1.
What are the key properties of 2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]propanedinitrile?
2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]propanedinitrile has a molecular weight of 387.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(4-nitrophenyl)methyl]propanedinitrile is sourced from PubChem (CID 1114079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).