[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

C22H28FN3O3 — CID 16603476

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCC(C)N(C(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(C)C
InChIInChI=1S/C22H28FN3O3/c1-14(2)25(15(3)4)20(27)13-29-22(28)21-18-7-5-6-8-19(18)26(24-21)17-11-9-16(23)10-12-17/h9-12,14-15H,5-8,13H2,1-4H3
InChIKeyGHZBQNPXAAAILB-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.69
Rot. Bonds6

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (PubChem CID 16603476) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
PubChem CID16603476
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCC(C)N(C(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(C)C
InChIInChI=1S/C22H28FN3O3/c1-14(2)25(15(3)4)20(27)13-29-22(28)21-18-7-5-6-8-19(18)26(24-21)17-11-9-16(23)10-12-17/h9-12,14-15H,5-8,13H2,1-4H3
InChIKeyGHZBQNPXAAAILB-UHFFFAOYSA-N
XLogP3.69
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (CID 16603476) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is CC(C)N(C(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The InChIKey is GHZBQNPXAAAILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-14(2)25(15(3)4)20(27)13-29-22(28)21-18-7-5-6-8-19(18)26(24-21)17-11-9-16(23)10-12-17/h9-12,14-15H,5-8,13H2,1-4H3.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 16603476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).