3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one

C21H19ClN2O2 — CID 57391516

IUPAC3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCOc1cccc(-n2nc3c(c2-c2ccc(C)c(Cl)c2)C(=O)CCC3)c1
InChIInChI=1S/C21H19ClN2O2/c1-13-9-10-14(11-17(13)22)21-20-18(7-4-8-19(20)25)23-24(21)15-5-3-6-16(12-15)26-2/h3,5-6,9-12H,4,7-8H2,1-2H3
InChIKeyHDHLDEJNYBAWIY-UHFFFAOYSA-N
MW366.85 g/mol
LogP5.03
Rot. Bonds3

About 3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one

3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 57391516) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID57391516
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCOc1cccc(-n2nc3c(c2-c2ccc(C)c(Cl)c2)C(=O)CCC3)c1
InChIInChI=1S/C21H19ClN2O2/c1-13-9-10-14(11-17(13)22)21-20-18(7-4-8-19(20)25)23-24(21)15-5-3-6-16(12-15)26-2/h3,5-6,9-12H,4,7-8H2,1-2H3
InChIKeyHDHLDEJNYBAWIY-UHFFFAOYSA-N
XLogP5.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.85
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one (CID 57391516) is 3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one is COc1cccc(-n2nc3c(c2-c2ccc(C)c(Cl)c2)C(=O)CCC3)c1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is HDHLDEJNYBAWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-13-9-10-14(11-17(13)22)21-20-18(7-4-8-19(20)25)23-24(21)15-5-3-6-16(12-15)26-2/h3,5-6,9-12H,4,7-8H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 366.85 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-2-(3-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 57391516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).