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

C22H21ClN2O2 — CID 5214182

IUPAC2-(5-chloro-2-methoxyphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCCc1c2c(nn1-c1cc(Cl)ccc1OC)CC(c1ccccc1)CC2=O
InChIInChI=1S/C22H21ClN2O2/c1-3-18-22-17(11-15(12-20(22)26)14-7-5-4-6-8-14)24-25(18)19-13-16(23)9-10-21(19)27-2/h4-10,13,15H,3,11-12H2,1-2H3
InChIKeyVEBLGPRUAAIUHQ-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.01
Rot. Bonds4

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

2-(5-chloro-2-methoxyphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 5214182) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-indazol-4-one
PubChem CID5214182
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name2-(5-chloro-2-methoxyphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCCc1c2c(nn1-c1cc(Cl)ccc1OC)CC(c1ccccc1)CC2=O
InChIInChI=1S/C22H21ClN2O2/c1-3-18-22-17(11-15(12-20(22)26)14-7-5-4-6-8-14)24-25(18)19-13-16(23)9-10-21(19)27-2/h4-10,13,15H,3,11-12H2,1-2H3
InChIKeyVEBLGPRUAAIUHQ-UHFFFAOYSA-N
XLogP5.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-indazol-4-one (CID 5214182) is 2-(5-chloro-2-methoxyphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-indazol-4-one is CCc1c2c(nn1-c1cc(Cl)ccc1OC)CC(c1ccccc1)CC2=O.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is VEBLGPRUAAIUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c1-3-18-22-17(11-15(12-20(22)26)14-7-5-4-6-8-14)24-25(18)19-13-16(23)9-10-21(19)27-2/h4-10,13,15H,3,11-12H2,1-2H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-indazol-4-one?
2-(5-chloro-2-methoxyphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 380.88 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 5214182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).