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

C29H27N5O4 — CID 68527695

IUPAC4-[(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)-(4-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(=C2C(=O)N(c3ccccc3)N(C)C2C)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H27N5O4/c1-19-25(28(35)32(30(19)3)22-11-7-5-8-12-22)27(21-15-17-24(18-16-21)34(37)38)26-20(2)31(4)33(29(26)36)23-13-9-6-10-14-23/h5-19H,1-4H3
InChIKeyZQWOCMSFCWZDGQ-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.48
Rot. Bonds5

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

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)-(4-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 68527695) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)-(4-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)-(4-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID68527695
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)-(4-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(=C2C(=O)N(c3ccccc3)N(C)C2C)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H27N5O4/c1-19-25(28(35)32(30(19)3)22-11-7-5-8-12-22)27(21-15-17-24(18-16-21)34(37)38)26-20(2)31(4)33(29(26)36)23-13-9-6-10-14-23/h5-19H,1-4H3
InChIKeyZQWOCMSFCWZDGQ-UHFFFAOYSA-N
XLogP4.48
TPSA93.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-phenylpyrazolidin-4-ylidene)-(4-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)-(4-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 68527695) is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)-(4-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)-(4-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)-(4-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C(=C2C(=O)N(c3ccccc3)N(C)C2C)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)-(4-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is ZQWOCMSFCWZDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-19-25(28(35)32(30(19)3)22-11-7-5-8-12-22)27(21-15-17-24(18-16-21)34(37)38)26-20(2)31(4)33(29(26)36)23-13-9-6-10-14-23/h5-19H,1-4H3.
What are the key properties of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)-(4-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)-(4-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 509.57 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)-(4-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 68527695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).