N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide

C23H22FN3O5S — CID 39310941

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1OC)-c1c(c(C(=O)N[C@@H]3CCS(=O)(=O)C3)nn1-c1ccccc1F)C2
InChIInChI=1S/C23H22FN3O5S/c1-31-19-10-13-9-16-21(23(28)25-14-7-8-33(29,30)12-14)26-27(18-6-4-3-5-17(18)24)22(16)15(13)11-20(19)32-2/h3-6,10-11,14H,7-9,12H2,1-2H3,(H,25,28)/t14-/m1/s1
InChIKeyJYBXMMVJQMLTTF-CQSZACIVSA-N
MW471.51 g/mol
LogP2.52
Rot. Bonds5

About N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide

N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide (PubChem CID 39310941) has the molecular formula C23H22FN3O5S and a molecular weight of 471.51 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide
PubChem CID39310941
Molecular FormulaC23H22FN3O5S
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1OC)-c1c(c(C(=O)N[C@@H]3CCS(=O)(=O)C3)nn1-c1ccccc1F)C2
InChIInChI=1S/C23H22FN3O5S/c1-31-19-10-13-9-16-21(23(28)25-14-7-8-33(29,30)12-14)26-27(18-6-4-3-5-17(18)24)22(16)15(13)11-20(19)32-2/h3-6,10-11,14H,7-9,12H2,1-2H3,(H,25,28)/t14-/m1/s1
InChIKeyJYBXMMVJQMLTTF-CQSZACIVSA-N
XLogP2.52
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(2-chlorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 45491768
methyl 2-[(6,7-dimethoxy-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]acetate
CID 29132718
6,7-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 29135910
6,7-dimethoxy-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid
CID 39377695
1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 39038738
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide
CID 46560159
1-(4-fluorophenyl)-6,7-dimethoxy-N-(pyridin-3-ylmethyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 39046743
5-(2,3-dihydroindole-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109106502
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-3-methoxybenzamide
CID 27710236
1-(3-chlorophenyl)-6,7-dimethoxy-N-(2-morpholin-4-ylethyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 39034106
5-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109106503
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide (CID 39310941) is N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide is COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@@H]3CCS(=O)(=O)C3)nn1-c1ccccc1F)C2.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The InChIKey is JYBXMMVJQMLTTF-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22FN3O5S/c1-31-19-10-13-9-16-21(23(28)25-14-7-8-33(29,30)12-14)26-27(18-6-4-3-5-17(18)24)22(16)15(13)11-20(19)32-2/h3-6,10-11,14H,7-9,12H2,1-2H3,(H,25,28)/t14-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide is sourced from PubChem (CID 39310941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).