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

C21H26FN3O3 — CID 55497545

IUPAC[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCC(C)C(C)NC(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2
InChIInChI=1S/C21H26FN3O3/c1-13(2)14(3)23-19(26)12-28-21(27)20-17-6-4-5-7-18(17)25(24-20)16-10-8-15(22)9-11-16/h8-11,13-14H,4-7,12H2,1-3H3,(H,23,26)
InChIKeyZIGAUSOBRQGSJN-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.21
Rot. Bonds6

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

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (PubChem CID 55497545) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
PubChem CID55497545
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCC(C)C(C)NC(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2
InChIInChI=1S/C21H26FN3O3/c1-13(2)14(3)23-19(26)12-28-21(27)20-17-6-4-5-7-18(17)25(24-20)16-10-8-15(22)9-11-16/h8-11,13-14H,4-7,12H2,1-3H3,(H,23,26)
InChIKeyZIGAUSOBRQGSJN-UHFFFAOYSA-N
XLogP3.21
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16603476
[2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16581145
(1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 42886721
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 33397224
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46694303
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 30178402
[1-(ethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16612255
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 42025429
1-(4-fluorophenyl)-N-(1-methoxypropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24639520
1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 30544749
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 55504840
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 30388609

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (CID 55497545) is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is CC(C)C(C)NC(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2.
What is the InChIKey of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The InChIKey is ZIGAUSOBRQGSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-13(2)14(3)23-19(26)12-28-21(27)20-17-6-4-5-7-18(17)25(24-20)16-10-8-15(22)9-11-16/h8-11,13-14H,4-7,12H2,1-3H3,(H,23,26).
What are the key properties of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 55497545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).