[2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

C22H19FN4O5 — CID 30178402

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESO=C(COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H19FN4O5/c23-14-9-11-15(12-10-14)26-18-7-3-1-5-16(18)21(25-26)22(29)32-13-20(28)24-17-6-2-4-8-19(17)27(30)31/h2,4,6,8-12H,1,3,5,7,13H2,(H,24,28)
InChIKeyWIGOADYXVWJIKD-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.59
Rot. Bonds6

About [2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

[2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (PubChem CID 30178402) has the molecular formula C22H19FN4O5 and a molecular weight of 438.42 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
PubChem CID30178402
Molecular FormulaC22H19FN4O5
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESO=C(COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H19FN4O5/c23-14-9-11-15(12-10-14)26-18-7-3-1-5-16(18)21(25-26)22(29)32-13-20(28)24-17-6-2-4-8-19(17)27(30)31/h2,4,6,8-12H,1,3,5,7,13H2,(H,24,28)
InChIKeyWIGOADYXVWJIKD-UHFFFAOYSA-N
XLogP3.59
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46694041
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46681202
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55485291
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 33397224
[2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16581145
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 55497545
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 42025429
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46694303
N-(2-carbamoylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 134042509
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16603476
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46681069
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (CID 30178402) is [2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is O=C(COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The InChIKey is WIGOADYXVWJIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5/c23-14-9-11-15(12-10-14)26-18-7-3-1-5-16(18)21(25-26)22(29)32-13-20(28)24-17-6-2-4-8-19(17)27(30)31/h2,4,6,8-12H,1,3,5,7,13H2,(H,24,28).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate has a molecular weight of 438.42 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 30178402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).