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

C20H15N5O3 — CID 1424259

IUPAC2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N
InChIInChI=1S/C20H15N5O3/c1-13-18(20(26)24(23-13)16-7-3-2-4-8-16)19(15(11-21)12-22)14-6-5-9-17(10-14)25(27)28/h2-10,15,19,23H,1H3/t19-/m1/s1
InChIKeyLVNAFZUJYZMFJV-LJQANCHMSA-N
MW373.37 g/mol
LogP3.18
Rot. Bonds5

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

2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile (PubChem CID 1424259) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile
PubChem CID1424259
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Name2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N
InChIInChI=1S/C20H15N5O3/c1-13-18(20(26)24(23-13)16-7-3-2-4-8-16)19(15(11-21)12-22)14-6-5-9-17(10-14)25(27)28/h2-10,15,19,23H,1H3/t19-/m1/s1
InChIKeyLVNAFZUJYZMFJV-LJQANCHMSA-N
XLogP3.18
TPSA128.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
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-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile
CID 2265342
5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 71814704
4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
CID 3738189
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 19578633
(4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 1418413
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 57384994
5-methyl-4-[2-methyl-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propyl]-2-phenyl-1H-pyrazol-3-one
CID 11475141
4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 1189539
4-[(3-bromo-2-hydroxy-5-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50883943
4-[[4-(dimethylamino)-3-nitrophenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50885626
4-[(3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884104
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile?
The IUPAC name of 2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile (CID 1424259) is 2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile?
The canonical SMILES for 2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile is Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N.
What is the InChIKey of 2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile?
The InChIKey is LVNAFZUJYZMFJV-LJQANCHMSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-13-18(20(26)24(23-13)16-7-3-2-4-8-16)19(15(11-21)12-22)14-6-5-9-17(10-14)25(27)28/h2-10,15,19,23H,1H3/t19-/m1/s1.
What are the key properties of 2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile?
2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile has a molecular weight of 373.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile is sourced from PubChem (CID 1424259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).