[2-(2,4-dimethylanilino)-2-oxoethyl] (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

C19H20F3N3O3 — CID 97260866

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@H]2CCc3[nH]nc(C(F)(F)F)c3C2)c(C)c1
InChIInChI=1S/C19H20F3N3O3/c1-10-3-5-14(11(2)7-10)23-16(26)9-28-18(27)12-4-6-15-13(8-12)17(25-24-15)19(20,21)22/h3,5,7,12H,4,6,8-9H2,1-2H3,(H,23,26)(H,24,25)/t12-/m0/s1
InChIKeyVJDKSBXVKZXDQR-LBPRGKRZSA-N
MW395.38 g/mol
LogP3.33
Rot. Bonds4

About [2-(2,4-dimethylanilino)-2-oxoethyl] (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

[2-(2,4-dimethylanilino)-2-oxoethyl] (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 97260866) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID97260866
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@H]2CCc3[nH]nc(C(F)(F)F)c3C2)c(C)c1
InChIInChI=1S/C19H20F3N3O3/c1-10-3-5-14(11(2)7-10)23-16(26)9-28-18(27)12-4-6-15-13(8-12)17(25-24-15)19(20,21)22/h3,5,7,12H,4,6,8-9H2,1-2H3,(H,23,26)(H,24,25)/t12-/m0/s1
InChIKeyVJDKSBXVKZXDQR-LBPRGKRZSA-N
XLogP3.33
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate (CID 97260866) is [2-(2,4-dimethylanilino)-2-oxoethyl] (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate is Cc1ccc(NC(=O)COC(=O)[C@H]2CCc3[nH]nc(C(F)(F)F)c3C2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is VJDKSBXVKZXDQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-10-3-5-14(11(2)7-10)23-16(26)9-28-18(27)12-4-6-15-13(8-12)17(25-24-15)19(20,21)22/h3,5,7,12H,4,6,8-9H2,1-2H3,(H,23,26)(H,24,25)/t12-/m0/s1.
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 395.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] (5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 97260866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).