1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

C26H25N5O2 — CID 58577343

IUPAC1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCc1cc(N2CCC(C)(C)C2=O)ccc1-n1ccc(=O)c(-c2ccnn2-c2ccccc2)n1
InChIInChI=1S/C26H25N5O2/c1-18-17-20(29-16-13-26(2,3)25(29)33)9-10-21(18)30-15-12-23(32)24(28-30)22-11-14-27-31(22)19-7-5-4-6-8-19/h4-12,14-15,17H,13,16H2,1-3H3
InChIKeyRPBUMRHBGMXQFR-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.16
Rot. Bonds4

About 1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (PubChem CID 58577343) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.

Molecular Properties

Compound Name1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
PubChem CID58577343
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILESCc1cc(N2CCC(C)(C)C2=O)ccc1-n1ccc(=O)c(-c2ccnn2-c2ccccc2)n1
InChIInChI=1S/C26H25N5O2/c1-18-17-20(29-16-13-26(2,3)25(29)33)9-10-21(18)30-15-12-23(32)24(28-30)22-11-14-27-31(22)19-7-5-4-6-8-19/h4-12,14-15,17H,13,16H2,1-3H3
InChIKeyRPBUMRHBGMXQFR-UHFFFAOYSA-N
XLogP4.16
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methylphenyl)-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58072229
1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58577770
3-[3-methoxy-4-[4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 67993292
3-[2-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-1-phenylpyridazin-4-one
CID 46219190
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58072352
3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46219819
[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-[3-fluoro-4-[3-(5-methyl-2-phenylpyrazol-3-yl)-4-oxopyridazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 58577547
3-[2-(2-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 59436228
3-[2-(3-chlorophenyl)pyrazol-3-yl]-1-(2-methoxy-4-pyrazol-1-ylphenyl)pyridazin-4-one
CID 67993189
3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one
CID 59370102

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The IUPAC name of 1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (CID 58577343) is 1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.
What is the SMILES notation for 1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The canonical SMILES for 1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is Cc1cc(N2CCC(C)(C)C2=O)ccc1-n1ccc(=O)c(-c2ccnn2-c2ccccc2)n1.
What is the InChIKey of 1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
The InChIKey is RPBUMRHBGMXQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-18-17-20(29-16-13-26(2,3)25(29)33)9-10-21(18)30-15-12-23(32)24(28-30)22-11-14-27-31(22)19-7-5-4-6-8-19/h4-12,14-15,17H,13,16H2,1-3H3.
What are the key properties of 1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?
1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one has a molecular weight of 439.52 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is sourced from PubChem (CID 58577343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).