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

C27H21Cl2N5O4 — CID 19577974

IUPAC2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C27H21Cl2N5O4/c1-15-23(26(35)32(30-15)20-11-5-18(28)6-12-20)25(17-3-9-22(10-4-17)34(37)38)24-16(2)31-33(27(24)36)21-13-7-19(29)8-14-21/h3-14,25,30-31H,1-2H3
InChIKeyHTDZUGIZYFZIIX-UHFFFAOYSA-N
MW550.40 g/mol
LogP5.66
Rot. Bonds6

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

2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 19577974) has the molecular formula C27H21Cl2N5O4 and a molecular weight of 550.40 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one
PubChem CID19577974
Molecular FormulaC27H21Cl2N5O4
Molecular Weight550.40 g/mol
Exact Mass549.10
IUPAC Name2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C27H21Cl2N5O4/c1-15-23(26(35)32(30-15)20-11-5-18(28)6-12-20)25(17-3-9-22(10-4-17)34(37)38)24-16(2)31-33(27(24)36)21-13-7-19(29)8-14-21/h3-14,25,30-31H,1-2H3
InChIKeyHTDZUGIZYFZIIX-UHFFFAOYSA-N
XLogP5.66
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.40
LogP ≤ 55.66
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one (CID 19577974) is 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is HTDZUGIZYFZIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N5O4/c1-15-23(26(35)32(30-15)20-11-5-18(28)6-12-20)25(17-3-9-22(10-4-17)34(37)38)24-16(2)31-33(27(24)36)21-13-7-19(29)8-14-21/h3-14,25,30-31H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 550.40 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 19577974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).