8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one

C18H13ClN2O3 — CID 139225177

IUPAC8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
SMILESCOc1ccc(-n2nc(C)c3c(=O)oc4ccc(Cl)cc4c32)cc1
InChIInChI=1S/C18H13ClN2O3/c1-10-16-17(14-9-11(19)3-8-15(14)24-18(16)22)21(20-10)12-4-6-13(23-2)7-5-12/h3-9H,1-2H3
InChIKeyXUOXKZJBEWZULO-UHFFFAOYSA-N
MW340.77 g/mol
LogP4.10
Rot. Bonds2

About 8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one

8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one (PubChem CID 139225177) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is 8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
PubChem CID139225177
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
SMILESCOc1ccc(-n2nc(C)c3c(=O)oc4ccc(Cl)cc4c32)cc1
InChIInChI=1S/C18H13ClN2O3/c1-10-16-17(14-9-11(19)3-8-15(14)24-18(16)22)21(20-10)12-4-6-13(23-2)7-5-12/h3-9H,1-2H3
InChIKeyXUOXKZJBEWZULO-UHFFFAOYSA-N
XLogP4.10
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
8-bromo-1-(3,5-dimethylphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 14873169
2-(4-methoxyphenyl)-3,6-dimethylpyrano[4,3-c]pyrazol-4-one
CID 57393455
3-chloro-8-methoxybenzo[c]chromen-6-one
CID 164598037
5-chloro-3-(4-methoxyphenyl)-2-methyl-1-benzofuran
CID 788114
2-chloro-8,9-dimethoxybenzo[c]chromen-6-one
CID 164686324
1-(4-methoxyphenyl)-3-methylchromeno[4,3-b]pyrrol-4-one
CID 164681987
6-chloro-2-(4-methoxyphenyl)pyridazin-3-one
CID 824695
2-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl]benzo[f]chromen-3-one
CID 150606189
6-chloro-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one
CID 2191162
3-[3-chloro-4-(4,5-dimethyltriazol-2-yl)phenyl]-7-methoxychromen-2-one
CID 21395783
2-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 110272886

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one (CID 139225177) is 8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one is COc1ccc(-n2nc(C)c3c(=O)oc4ccc(Cl)cc4c32)cc1.
What is the InChIKey of 8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one?
The InChIKey is XUOXKZJBEWZULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c1-10-16-17(14-9-11(19)3-8-15(14)24-18(16)22)21(20-10)12-4-6-13(23-2)7-5-12/h3-9H,1-2H3.
What are the key properties of 8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one?
8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one has a molecular weight of 340.77 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 139225177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).