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

C24H25ClN2O2 — CID 3302400

IUPAC3-butyl-2-(5-chloro-2-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCCCCc1c2c(nn1-c1cc(Cl)ccc1OC)CC(c1ccccc1)CC2=O
InChIInChI=1S/C24H25ClN2O2/c1-3-4-10-20-24-19(13-17(14-22(24)28)16-8-6-5-7-9-16)26-27(20)21-15-18(25)11-12-23(21)29-2/h5-9,11-12,15,17H,3-4,10,13-14H2,1-2H3
InChIKeyYAHCPURLMLEEJD-UHFFFAOYSA-N
MW408.93 g/mol
LogP5.79
Rot. Bonds6

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

3-butyl-2-(5-chloro-2-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 3302400) has the molecular formula C24H25ClN2O2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 3-butyl-2-(5-chloro-2-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-butyl-2-(5-chloro-2-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one
PubChem CID3302400
Molecular FormulaC24H25ClN2O2
Molecular Weight408.93 g/mol
Exact Mass408.16
IUPAC Name3-butyl-2-(5-chloro-2-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCCCCc1c2c(nn1-c1cc(Cl)ccc1OC)CC(c1ccccc1)CC2=O
InChIInChI=1S/C24H25ClN2O2/c1-3-4-10-20-24-19(13-17(14-22(24)28)16-8-6-5-7-9-16)26-27(20)21-15-18(25)11-12-23(21)29-2/h5-9,11-12,15,17H,3-4,10,13-14H2,1-2H3
InChIKeyYAHCPURLMLEEJD-UHFFFAOYSA-N
XLogP5.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(5-chloro-2-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-butyl-2-(5-chloro-2-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one (CID 3302400) is 3-butyl-2-(5-chloro-2-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-butyl-2-(5-chloro-2-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-butyl-2-(5-chloro-2-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one is CCCCc1c2c(nn1-c1cc(Cl)ccc1OC)CC(c1ccccc1)CC2=O.
What is the InChIKey of 3-butyl-2-(5-chloro-2-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is YAHCPURLMLEEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2/c1-3-4-10-20-24-19(13-17(14-22(24)28)16-8-6-5-7-9-16)26-27(20)21-15-18(25)11-12-23(21)29-2/h5-9,11-12,15,17H,3-4,10,13-14H2,1-2H3.
What are the key properties of 3-butyl-2-(5-chloro-2-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one?
3-butyl-2-(5-chloro-2-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 408.93 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(5-chloro-2-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 3302400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).