1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one

C20H18FN3O — CID 16652748

IUPAC1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one
SMILESCc1cccc(Nc2nn(-c3ccc(F)cc3)c3c2C(=O)CCC3)c1
InChIInChI=1S/C20H18FN3O/c1-13-4-2-5-15(12-13)22-20-19-17(6-3-7-18(19)25)24(23-20)16-10-8-14(21)9-11-16/h2,4-5,8-12H,3,6-7H2,1H3,(H,22,23)
InChIKeyMONNNJPVSBYLKM-UHFFFAOYSA-N
MW335.38 g/mol
LogP4.58
Rot. Bonds3

About 1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one

1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one (PubChem CID 16652748) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one
PubChem CID16652748
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Name1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one
SMILESCc1cccc(Nc2nn(-c3ccc(F)cc3)c3c2C(=O)CCC3)c1
InChIInChI=1S/C20H18FN3O/c1-13-4-2-5-15(12-13)22-20-19-17(6-3-7-18(19)25)24(23-20)16-10-8-14(21)9-11-16/h2,4-5,8-12H,3,6-7H2,1H3,(H,22,23)
InChIKeyMONNNJPVSBYLKM-UHFFFAOYSA-N
XLogP4.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one (CID 16652748) is 1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one is Cc1cccc(Nc2nn(-c3ccc(F)cc3)c3c2C(=O)CCC3)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is MONNNJPVSBYLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O/c1-13-4-2-5-15(12-13)22-20-19-17(6-3-7-18(19)25)24(23-20)16-10-8-14(21)9-11-16/h2,4-5,8-12H,3,6-7H2,1H3,(H,22,23).
What are the key properties of 1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one?
1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 335.38 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 16652748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).