3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one

C23H25N3O3 — CID 17035487

IUPAC3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCCOc1ccc(Nc2nn(-c3ccc(OC)cc3)c3c2C(=O)CC(C)C3)cc1
InChIInChI=1S/C23H25N3O3/c1-4-29-19-9-5-16(6-10-19)24-23-22-20(13-15(2)14-21(22)27)26(25-23)17-7-11-18(28-3)12-8-17/h5-12,15H,4,13-14H2,1-3H3,(H,24,25)
InChIKeyTVQDVKBNTDAZOV-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.79
Rot. Bonds6

About 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one

3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 17035487) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID17035487
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCCOc1ccc(Nc2nn(-c3ccc(OC)cc3)c3c2C(=O)CC(C)C3)cc1
InChIInChI=1S/C23H25N3O3/c1-4-29-19-9-5-16(6-10-19)24-23-22-20(13-15(2)14-21(22)27)26(25-23)17-7-11-18(28-3)12-8-17/h5-12,15H,4,13-14H2,1-3H3,(H,24,25)
InChIKeyTVQDVKBNTDAZOV-UHFFFAOYSA-N
XLogP4.79
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one (CID 17035487) is 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one is CCOc1ccc(Nc2nn(-c3ccc(OC)cc3)c3c2C(=O)CC(C)C3)cc1.
What is the InChIKey of 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is TVQDVKBNTDAZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-4-29-19-9-5-16(6-10-19)24-23-22-20(13-15(2)14-21(22)27)26(25-23)17-7-11-18(28-3)12-8-17/h5-12,15H,4,13-14H2,1-3H3,(H,24,25).
What are the key properties of 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 391.47 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 17035487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).