8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one

C18H13ClN2O2 — CID 139225176

IUPAC8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one
SMILESCc1ccc(-n2nc(C)c3c(=O)oc4ccc(Cl)cc4c32)cc1
InChIInChI=1S/C18H13ClN2O2/c1-10-3-6-13(7-4-10)21-17-14-9-12(19)5-8-15(14)23-18(22)16(17)11(2)20-21/h3-9H,1-2H3
InChIKeyHYQCFZYNUTVXQH-UHFFFAOYSA-N
MW324.77 g/mol
LogP4.40
Rot. Bonds1

About 8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one

8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one (PubChem CID 139225176) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is 8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one
PubChem CID139225176
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Name8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one
SMILESCc1ccc(-n2nc(C)c3c(=O)oc4ccc(Cl)cc4c32)cc1
InChIInChI=1S/C18H13ClN2O2/c1-10-3-6-13(7-4-10)21-17-14-9-12(19)5-8-15(14)23-18(22)16(17)11(2)20-21/h3-9H,1-2H3
InChIKeyHYQCFZYNUTVXQH-UHFFFAOYSA-N
XLogP4.40
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.40
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-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 139225177
8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 14873169
1-(4-methylphenyl)-3-propylchromeno[3,4-d]pyrazol-4-one
CID 139225175
9-chloro-2-methylbenzo[c]chromen-6-one
CID 10490538
2-(4-chlorophenyl)-6-methylchromeno[2,3-c]pyrazol-3-one
CID 46329193
1-(3-chlorophenyl)-3,5-dimethylpyrazolo[4,5-c]quinolin-4-one
CID 2785498
1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 46702722
6-bromo-3-methyl-1-phenylchromeno[3,2-d]pyrazol-4-one
CID 10383537
1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
CID 50888600
2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
CID 50888643
9-chloro-4-hydroxypyrano[3,2-c]chromene-2,5-dione
CID 54705919
6-chloro-3-(3-chloro-4-methylphenyl)-1,3-benzoxazine-2,4-dione
CID 946968

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one (CID 139225176) is 8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one is Cc1ccc(-n2nc(C)c3c(=O)oc4ccc(Cl)cc4c32)cc1.
What is the InChIKey of 8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one?
The InChIKey is HYQCFZYNUTVXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2/c1-10-3-6-13(7-4-10)21-17-14-9-12(19)5-8-15(14)23-18(22)16(17)11(2)20-21/h3-9H,1-2H3.
What are the key properties of 8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one?
8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one has a molecular weight of 324.77 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methyl-1-(4-methylphenyl)chromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 139225176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).