1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea

C19H20N4O4 — CID 142201001

IUPAC1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea
SMILESCC1(C)CC(=O)NN=C1c1cccc(NC(=O)Nc2ccc(O)c(O)c2)c1
InChIInChI=1S/C19H20N4O4/c1-19(2)10-16(26)22-23-17(19)11-4-3-5-12(8-11)20-18(27)21-13-6-7-14(24)15(25)9-13/h3-9,24-25H,10H2,1-2H3,(H,22,26)(H2,20,21,27)
InChIKeyIMYZUPOHBHGEMY-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.99
Rot. Bonds3

About 1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea

1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea (PubChem CID 142201001) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea
PubChem CID142201001
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea
SMILESCC1(C)CC(=O)NN=C1c1cccc(NC(=O)Nc2ccc(O)c(O)c2)c1
InChIInChI=1S/C19H20N4O4/c1-19(2)10-16(26)22-23-17(19)11-4-3-5-12(8-11)20-18(27)21-13-6-7-14(24)15(25)9-13/h3-9,24-25H,10H2,1-2H3,(H,22,26)(H2,20,21,27)
InChIKeyIMYZUPOHBHGEMY-UHFFFAOYSA-N
XLogP2.99
TPSA123.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]-3-(3-methylphenyl)urea
CID 59993026
1-(3,5-difluorophenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea
CID 59993013
1-(2,6-dichlorophenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea
CID 59993014
1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea
CID 511442
1-(3,4-dihydroxyphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea
CID 165014857
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
1-(2,4-difluorophenyl)-3-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]urea
CID 59993041
1-(4-methylphenyl)-3-(2-oxo-1,3-dihydroindol-6-yl)urea
CID 165032229
1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea
CID 30378122
1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
CID 20563379
N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-pyridin-3-ylprop-2-enamide
CID 18952464
1-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-phenylurea
CID 31772262

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea (CID 142201001) is 1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea is CC1(C)CC(=O)NN=C1c1cccc(NC(=O)Nc2ccc(O)c(O)c2)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea?
The InChIKey is IMYZUPOHBHGEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-19(2)10-16(26)22-23-17(19)11-4-3-5-12(8-11)20-18(27)21-13-6-7-14(24)15(25)9-13/h3-9,24-25H,10H2,1-2H3,(H,22,26)(H2,20,21,27).
What are the key properties of 1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea?
1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea has a molecular weight of 368.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea is sourced from PubChem (CID 142201001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).