1,5-dimethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylpyrazol-3-one

C19H16N4O5 — CID 1253211

IUPAC1,5-dimethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H16N4O5/c1-12-18(19(24)22(21(12)2)14-6-4-3-5-7-14)20-10-13-8-16-17(28-11-27-16)9-15(13)23(25)26/h3-10H,11H2,1-2H3/b20-10+
InChIKeySOUJAWPDFKYACI-KEBDBYFISA-N
MW380.36 g/mol
LogP2.87
Rot. Bonds4

About 1,5-dimethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylpyrazol-3-one (PubChem CID 1253211) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylpyrazol-3-one
PubChem CID1253211
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name1,5-dimethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H16N4O5/c1-12-18(19(24)22(21(12)2)14-6-4-3-5-7-14)20-10-13-8-16-17(28-11-27-16)9-15(13)23(25)26/h3-10H,11H2,1-2H3/b20-10+
InChIKeySOUJAWPDFKYACI-KEBDBYFISA-N
XLogP2.87
TPSA100.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 1,5-dimethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylpyrazol-3-one (CID 1253211) is 1,5-dimethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylpyrazol-3-one is Cc1c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylpyrazol-3-one?
The InChIKey is SOUJAWPDFKYACI-KEBDBYFISA-N. The full InChI is InChI=1S/C19H16N4O5/c1-12-18(19(24)22(21(12)2)14-6-4-3-5-7-14)20-10-13-8-16-17(28-11-27-16)9-15(13)23(25)26/h3-10H,11H2,1-2H3/b20-10+.
What are the key properties of 1,5-dimethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylpyrazol-3-one has a molecular weight of 380.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 1253211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).