4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one

C19H17N3O3 — CID 545078

IUPAC4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17N3O3/c1-13-18(19(23)22(21(13)2)15-6-4-3-5-7-15)20-11-14-8-9-16-17(10-14)25-12-24-16/h3-11H,12H2,1-2H3/b20-11+
InChIKeyDHYACILHZHDUBX-RGVLZGJSSA-N
MW335.36 g/mol
LogP2.96
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one

4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 545078) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID545078
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17N3O3/c1-13-18(19(23)22(21(13)2)15-6-4-3-5-7-15)20-11-14-8-9-16-17(10-14)25-12-24-16/h3-11H,12H2,1-2H3/b20-11+
InChIKeyDHYACILHZHDUBX-RGVLZGJSSA-N
XLogP2.96
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one (CID 545078) is 4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is DHYACILHZHDUBX-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-13-18(19(23)22(21(13)2)15-6-4-3-5-7-15)20-11-14-8-9-16-17(10-14)25-12-24-16/h3-11H,12H2,1-2H3/b20-11+.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one?
4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 335.36 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 545078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).