5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one

C27H23N5O4 — CID 126375898

IUPAC5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(-c2[nH][nH]c(=O)c2C(c2cccc([N+](=O)[O-])c2)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1
InChIInChI=1S/C27H23N5O4/c1-15-6-10-17(11-7-15)24-22(26(33)30-28-24)21(19-4-3-5-20(14-19)32(35)36)23-25(29-31-27(23)34)18-12-8-16(2)9-13-18/h3-14,21H,1-2H3,(H2,28,30,33)(H2,29,31,34)
InChIKeyGOORTGVUQNWCKS-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.76
Rot. Bonds6

About 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one

5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 126375898) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one
PubChem CID126375898
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(-c2[nH][nH]c(=O)c2C(c2cccc([N+](=O)[O-])c2)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1
InChIInChI=1S/C27H23N5O4/c1-15-6-10-17(11-7-15)24-22(26(33)30-28-24)21(19-4-3-5-20(14-19)32(35)36)23-25(29-31-27(23)34)18-12-8-16(2)9-13-18/h3-14,21H,1-2H3,(H2,28,30,33)(H2,29,31,34)
InChIKeyGOORTGVUQNWCKS-UHFFFAOYSA-N
XLogP4.76
TPSA140.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
CID 126373279
4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
CID 126374275
4-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
CID 126373744
5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one
CID 126375214
2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline
CID 102249286
(4R)-3-methyl-4-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
CID 98464178
3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
CID 50852856
1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene
CID 139807960
4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one
CID 54704875
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
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol
CID 139892181

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one (CID 126375898) is 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one is Cc1ccc(-c2[nH][nH]c(=O)c2C(c2cccc([N+](=O)[O-])c2)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is GOORTGVUQNWCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-15-6-10-17(11-7-15)24-22(26(33)30-28-24)21(19-4-3-5-20(14-19)32(35)36)23-25(29-31-27(23)34)18-12-8-16(2)9-13-18/h3-14,21H,1-2H3,(H2,28,30,33)(H2,29,31,34).
What are the key properties of 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one?
5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 481.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 126375898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).