3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one

C20H14N4O3 — CID 46219190

IUPAC3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one
SMILESO=c1ccn(-c2ccccc2)nc1-c1ccnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14N4O3/c25-17-9-11-23(14-4-2-1-3-5-14)22-20(17)16-8-10-21-24(16)15-6-7-18-19(12-15)27-13-26-18/h1-12H,13H2
InChIKeyDTFDCZOEQXRKSB-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.81
Rot. Bonds3

About 3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one

3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one (PubChem CID 46219190) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one
PubChem CID46219190
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one
SMILESO=c1ccn(-c2ccccc2)nc1-c1ccnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14N4O3/c25-17-9-11-23(14-4-2-1-3-5-14)22-20(17)16-8-10-21-24(16)15-6-7-18-19(12-15)27-13-26-18/h1-12H,13H2
InChIKeyDTFDCZOEQXRKSB-UHFFFAOYSA-N
XLogP2.81
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one
CID 46873292
1-(2-methylphenyl)-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58072229
3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46219819
1-(2-chloro-4-pyridinyl)-3-[2-(2-chloro-4-pyridinyl)pyrazol-3-yl]pyridazin-4-one
CID 46872143
3-[2-(2-chloro-4-pyridinyl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one
CID 46873618
2-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]pyridine
CID 141141769
[2-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]methanesulfinate
CID 174729751
3-[2-(4-methylphenyl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one
CID 46873186
3-[2-(3-aminophenyl)pyrazol-3-yl]-1-(3-fluorophenyl)pyridazin-4-one
CID 70226809
3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one
CID 59370102
4-[3-[2-(3-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]-N-methylbenzenesulfonamide
CID 59369961
1-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)pyrazole
CID 141141771

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one (CID 46219190) is 3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one is O=c1ccn(-c2ccccc2)nc1-c1ccnn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one?
The InChIKey is DTFDCZOEQXRKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3/c25-17-9-11-23(14-4-2-1-3-5-14)22-20(17)16-8-10-21-24(16)15-6-7-18-19(12-15)27-13-26-18/h1-12H,13H2.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one?
3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one has a molecular weight of 358.36 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one is sourced from PubChem (CID 46219190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).