1-methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one

C23H21N5O3 — CID 91899455

IUPAC1-methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one
SMILESCc1cc(/N=N/C(C)c2cn(C)n(-c3ccccc3)c2=O)c2cc3c(cc2n1)OCO3
InChIInChI=1S/C23H21N5O3/c1-14-9-20(17-10-21-22(31-13-30-21)11-19(17)24-14)26-25-15(2)18-12-27(3)28(23(18)29)16-7-5-4-6-8-16/h4-12,15H,13H2,1-3H3/b26-25+
InChIKeyDNJMSHIALNINAX-OCEACIFDSA-N
MW415.45 g/mol
LogP4.61
Rot. Bonds4

About 1-methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one

1-methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one (PubChem CID 91899455) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1-methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one
PubChem CID91899455
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name1-methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one
SMILESCc1cc(/N=N/C(C)c2cn(C)n(-c3ccccc3)c2=O)c2cc3c(cc2n1)OCO3
InChIInChI=1S/C23H21N5O3/c1-14-9-20(17-10-21-22(31-13-30-21)11-19(17)24-14)26-25-15(2)18-12-27(3)28(23(18)29)16-7-5-4-6-8-16/h4-12,15H,13H2,1-3H3/b26-25+
InChIKeyDNJMSHIALNINAX-OCEACIFDSA-N
XLogP4.61
TPSA83.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one?
The IUPAC name of 1-methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one (CID 91899455) is 1-methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1-methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1-methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one is Cc1cc(/N=N/C(C)c2cn(C)n(-c3ccccc3)c2=O)c2cc3c(cc2n1)OCO3.
What is the InChIKey of 1-methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one?
The InChIKey is DNJMSHIALNINAX-OCEACIFDSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-14-9-20(17-10-21-22(31-13-30-21)11-19(17)24-14)26-25-15(2)18-12-27(3)28(23(18)29)16-7-5-4-6-8-16/h4-12,15H,13H2,1-3H3/b26-25+.
What are the key properties of 1-methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one?
1-methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one has a molecular weight of 415.45 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-[(6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-yl)diazenyl]ethyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 91899455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).