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

C21H20FN3O2 — CID 29157323

IUPAC(6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(-n2nc(Nc3ccc(F)cc3)c3c2C[C@@H](C)CC3=O)cc1
InChIInChI=1S/C21H20FN3O2/c1-13-11-18-20(19(26)12-13)21(23-15-5-3-14(22)4-6-15)24-25(18)16-7-9-17(27-2)10-8-16/h3-10,13H,11-12H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKeyZKCXZJBDOMRWNI-CYBMUJFWSA-N
MW365.41 g/mol
LogP4.53
Rot. Bonds4

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

(6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 29157323) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is (6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name(6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID29157323
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name(6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(-n2nc(Nc3ccc(F)cc3)c3c2C[C@@H](C)CC3=O)cc1
InChIInChI=1S/C21H20FN3O2/c1-13-11-18-20(19(26)12-13)21(23-15-5-3-14(22)4-6-15)24-25(18)16-7-9-17(27-2)10-8-16/h3-10,13H,11-12H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKeyZKCXZJBDOMRWNI-CYBMUJFWSA-N
XLogP4.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 17035497
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 17035487
3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 17035506
3-(4-ethylanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 16652769
(6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one
CID 29157338
(6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 29109202
(6R)-6-methyl-3-(4-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109043
6-methyl-3-(naphthalen-2-ylamino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 16652711
1-(4-chlorophenyl)-3-(4-ethylanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903684
(6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109067
3-(2-fluoroanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 16652693
1-(4-chlorophenyl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 43903679

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of (6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one (CID 29157323) is (6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for (6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for (6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one is COc1ccc(-n2nc(Nc3ccc(F)cc3)c3c2C[C@@H](C)CC3=O)cc1.
What is the InChIKey of (6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is ZKCXZJBDOMRWNI-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-13-11-18-20(19(26)12-13)21(23-15-5-3-14(22)4-6-15)24-25(18)16-7-9-17(27-2)10-8-16/h3-10,13H,11-12H2,1-2H3,(H,23,24)/t13-/m1/s1.
What are the key properties of (6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
(6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 365.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(4-fluoroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 29157323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).