8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one

C19H15BrN2O2 — CID 14873169

IUPAC8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
SMILESCc1cc(C)cc(-n2nc(C)c3c(=O)oc4ccc(Br)cc4c32)c1
InChIInChI=1S/C19H15BrN2O2/c1-10-6-11(2)8-14(7-10)22-18-15-9-13(20)4-5-16(15)24-19(23)17(18)12(3)21-22/h4-9H,1-3H3
InChIKeyQZKDUSWKXVXZJZ-UHFFFAOYSA-N
MW383.25 g/mol
LogP4.82
Rot. Bonds1

About 8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one

8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one (PubChem CID 14873169) has the molecular formula C19H15BrN2O2 and a molecular weight of 383.25 g/mol. Its IUPAC name is 8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
PubChem CID14873169
Molecular FormulaC19H15BrN2O2
Molecular Weight383.25 g/mol
Exact Mass382.03
IUPAC Name8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
SMILESCc1cc(C)cc(-n2nc(C)c3c(=O)oc4ccc(Br)cc4c32)c1
InChIInChI=1S/C19H15BrN2O2/c1-10-6-11(2)8-14(7-10)22-18-15-9-13(20)4-5-16(15)24-19(23)17(18)12(3)21-22/h4-9H,1-3H3
InChIKeyQZKDUSWKXVXZJZ-UHFFFAOYSA-N
XLogP4.82
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one
CID 139225176
6-bromo-3-methyl-1-phenylchromeno[3,2-d]pyrazol-4-one
CID 10383537
8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 139225177
8-bromo-3-methyl-2-phenylchromeno[4,3-c]pyrazol-4-one
CID 14873174
1-(4-bromophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
CID 555905
1-(4-methylphenyl)-3-propylchromeno[3,4-d]pyrazol-4-one
CID 139225175
4-bromo-16-methyl-11-propyl-8,14-dioxa-12,15-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
CID 139228701
8-bromo-[1]benzofuro[3,2-c]chromen-6-one
CID 132544838
2-bromo-7-methylxanthen-9-one;ethane
CID 143958066
1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 46702722
6-bromo-3-methylchromen-2-one
CID 14956088
3-methyl-1-(3-methylphenyl)isochromeno[3,4-d]pyrazol-5-one
CID 66574085

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one (CID 14873169) is 8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one is Cc1cc(C)cc(-n2nc(C)c3c(=O)oc4ccc(Br)cc4c32)c1.
What is the InChIKey of 8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one?
The InChIKey is QZKDUSWKXVXZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O2/c1-10-6-11(2)8-14(7-10)22-18-15-9-13(20)4-5-16(15)24-19(23)17(18)12(3)21-22/h4-9H,1-3H3.
What are the key properties of 8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one?
8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one has a molecular weight of 383.25 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 14873169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).