3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide

C23H26FN5O4 — CID 58824948

IUPAC3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide
SMILESCOc1cc2c(cc1OC)-c1c(c(Nc3cccc(F)c3)nn1C(=O)NCCNCCO)C2
InChIInChI=1S/C23H26FN5O4/c1-32-19-11-14-10-18-21(17(14)13-20(19)33-2)29(23(31)26-7-6-25-8-9-30)28-22(18)27-16-5-3-4-15(24)12-16/h3-5,11-13,25,30H,6-10H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyHZVSJRBMBWSRET-UHFFFAOYSA-N
MW455.49 g/mol
LogP2.49
Rot. Bonds9

About 3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide

3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide (PubChem CID 58824948) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide
PubChem CID58824948
Molecular FormulaC23H26FN5O4
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC Name3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide
SMILESCOc1cc2c(cc1OC)-c1c(c(Nc3cccc(F)c3)nn1C(=O)NCCNCCO)C2
InChIInChI=1S/C23H26FN5O4/c1-32-19-11-14-10-18-21(17(14)13-20(19)33-2)29(23(31)26-7-6-25-8-9-30)28-22(18)27-16-5-3-4-15(24)12-16/h3-5,11-13,25,30H,6-10H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyHZVSJRBMBWSRET-UHFFFAOYSA-N
XLogP2.49
TPSA109.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-(2-fluorophenyl)methanone
CID 18445514
2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethanol
CID 18445458
[2-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-2-oxoethyl] 2-methoxyacetate
CID 10366745
1-ethyl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine
CID 143051432
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-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine
CID 163908904
1-fluoro-3-isothiocyanatobenzene;N-(3-fluorophenyl)-6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
CID 159869809
3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide
CID 175851417
methyl 1-(4-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 45494711

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide?
The IUPAC name of 3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide (CID 58824948) is 3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide.
What is the SMILES notation for 3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide?
The canonical SMILES for 3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide is COc1cc2c(cc1OC)-c1c(c(Nc3cccc(F)c3)nn1C(=O)NCCNCCO)C2.
What is the InChIKey of 3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide?
The InChIKey is HZVSJRBMBWSRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4/c1-32-19-11-14-10-18-21(17(14)13-20(19)33-2)29(23(31)26-7-6-25-8-9-30)28-22(18)27-16-5-3-4-15(24)12-16/h3-5,11-13,25,30H,6-10H2,1-2H3,(H,26,31)(H,27,28).
What are the key properties of 3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide?
3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide has a molecular weight of 455.49 g/mol, XLogP of 2.49, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-N-[2-(2-hydroxyethylamino)ethyl]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-1-carboxamide is sourced from PubChem (CID 58824948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).