[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone

C25H19F2N3O3 — CID 18445514

IUPAC[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone
SMILESCOc1cc2c(cc1OC)-c1c(c(Nc3cccc(F)c3)nn1C(=O)c1ccccc1F)C2
InChIInChI=1S/C25H19F2N3O3/c1-32-21-11-14-10-19-23(18(14)13-22(21)33-2)30(25(31)17-8-3-4-9-20(17)27)29-24(19)28-16-7-5-6-15(26)12-16/h3-9,11-13H,10H2,1-2H3,(H,28,29)
InChIKeyZDQIADBPXKDMKH-UHFFFAOYSA-N
MW447.44 g/mol
LogP5.18
Rot. Bonds5

About [3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone

[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone (PubChem CID 18445514) has the molecular formula C25H19F2N3O3 and a molecular weight of 447.44 g/mol. Its IUPAC name is [3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone
PubChem CID18445514
Molecular FormulaC25H19F2N3O3
Molecular Weight447.44 g/mol
Exact Mass447.14
IUPAC Name[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone
SMILESCOc1cc2c(cc1OC)-c1c(c(Nc3cccc(F)c3)nn1C(=O)c1ccccc1F)C2
InChIInChI=1S/C25H19F2N3O3/c1-32-21-11-14-10-19-23(18(14)13-22(21)33-2)30(25(31)17-8-3-4-9-20(17)27)29-24(19)28-16-7-5-6-15(26)12-16/h3-9,11-13H,10H2,1-2H3,(H,28,29)
InChIKeyZDQIADBPXKDMKH-UHFFFAOYSA-N
XLogP5.18
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-2-oxoethyl] 2-methoxyacetate
CID 10366745
3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide
CID 58824948
1-ethyl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine
CID 143051432
2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethanol
CID 18445458
1-diethoxyphosphoryl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine
CID 58824856
methane;methyl N-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]ethoxy]ethoxy]ethyl]carbamate;methyl N-[2-[2-[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate
CID 159178289
6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18445704
[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[1,2-c]pyrazol-2-yl]methyl 2,2-dimethylpropanoate;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
CID 157423118
1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
CID 159869809
methyl 1-(4-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 45494711
6,7-dimethoxy-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid
CID 39377695
methyl 3-[[6-ethoxy-1-methyl-7-[2-(methylamino)-2-oxoethoxy]-4H-indeno[2,1-d]pyrazol-3-yl]amino]benzoate
CID 162675783

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone (CID 18445514) is [3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone is COc1cc2c(cc1OC)-c1c(c(Nc3cccc(F)c3)nn1C(=O)c1ccccc1F)C2.
What is the InChIKey of [3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is ZDQIADBPXKDMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O3/c1-32-21-11-14-10-19-23(18(14)13-22(21)33-2)30(25(31)17-8-3-4-9-20(17)27)29-24(19)28-16-7-5-6-15(26)12-16/h3-9,11-13H,10H2,1-2H3,(H,28,29).
What are the key properties of [3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone?
[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 447.44 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 18445514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).