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

C27H23N5O4 — CID 1418413

IUPAC(4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C27H23N5O4/c1-17-23(26(33)30(28-17)20-11-5-3-6-12-20)25(19-10-9-15-22(16-19)32(35)36)24-18(2)29-31(27(24)34)21-13-7-4-8-14-21/h3-16,23,25,29H,1-2H3/t23-,25+/m0/s1
InChIKeyIPWVAQVNAODWKD-UKILVPOCSA-N
MW481.51 g/mol
LogP4.55
Rot. Bonds6

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

(4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one (PubChem CID 1418413) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is (4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
PubChem CID1418413
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name(4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C27H23N5O4/c1-17-23(26(33)30(28-17)20-11-5-3-6-12-20)25(19-10-9-15-22(16-19)32(35)36)24-18(2)29-31(27(24)34)21-13-7-4-8-14-21/h3-16,23,25,29H,1-2H3/t23-,25+/m0/s1
InChIKeyIPWVAQVNAODWKD-UKILVPOCSA-N
XLogP4.55
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.55
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

(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
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one
CID 3110265
(4R)-2-(3,4-dimethylphenyl)-4-[(S)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 98117691
(4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 1269587
5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 71814704
(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
2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile
CID 1424259
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
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
3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
CID 50852856
(4R)-3-methyl-4-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
CID 98464178
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 57384994

Frequently Asked Questions

What is the IUPAC name of (4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (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) is (4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of (4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one?
The InChIKey is IPWVAQVNAODWKD-UKILVPOCSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-17-23(26(33)30(28-17)20-11-5-3-6-12-20)25(19-10-9-15-22(16-19)32(35)36)24-18(2)29-31(27(24)34)21-13-7-4-8-14-21/h3-16,23,25,29H,1-2H3/t23-,25+/m0/s1.
What are the key properties of (4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one?
(4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one has a molecular weight of 481.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 1418413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).