4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxy-3-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C29H27N5O5 — CID 2841673

IUPAC4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxy-3-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2cccc([N+](=O)[O-])c2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H27N5O5/c1-18-24(28(36)32(30(18)3)20-12-7-5-8-13-20)26(22-16-11-17-23(27(22)35)34(38)39)25-19(2)31(4)33(29(25)37)21-14-9-6-10-15-21/h5-17,26,35H,1-4H3
InChIKeyNOPZQCPXWHJBOH-UHFFFAOYSA-N
MW525.57 g/mol
LogP4.08
Rot. Bonds6

About 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxy-3-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxy-3-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2841673) has the molecular formula C29H27N5O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxy-3-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxy-3-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2841673
Molecular FormulaC29H27N5O5
Molecular Weight525.57 g/mol
Exact Mass525.20
IUPAC Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxy-3-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2cccc([N+](=O)[O-])c2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H27N5O5/c1-18-24(28(36)32(30(18)3)20-12-7-5-8-13-20)26(22-16-11-17-23(27(22)35)34(38)39)25-19(2)31(4)33(29(25)37)21-14-9-6-10-15-21/h5-17,26,35H,1-4H3
InChIKeyNOPZQCPXWHJBOH-UHFFFAOYSA-N
XLogP4.08
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxy-3-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxy-3-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2841673) is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxy-3-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxy-3-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxy-3-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C(c2cccc([N+](=O)[O-])c2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxy-3-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is NOPZQCPXWHJBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5/c1-18-24(28(36)32(30(18)3)20-12-7-5-8-13-20)26(22-16-11-17-23(27(22)35)34(38)39)25-19(2)31(4)33(29(25)37)21-14-9-6-10-15-21/h5-17,26,35H,1-4H3.
What are the key properties of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxy-3-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxy-3-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 525.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxy-3-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2841673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).