[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl (5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

C16H19F3N4O3 — CID 97260873

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl (5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCC(C)Cc1noc(COC(=O)[C@@H]2CCc3[nH]nc(C(F)(F)F)c3C2)n1
InChIInChI=1S/C16H19F3N4O3/c1-8(2)5-12-20-13(26-23-12)7-25-15(24)9-3-4-11-10(6-9)14(22-21-11)16(17,18)19/h8-9H,3-7H2,1-2H3,(H,21,22)/t9-/m1/s1
InChIKeyKDPCCCMNLFQWCC-SECBINFHSA-N
MW372.35 g/mol
LogP2.86
Rot. Bonds5

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl (5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl (5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 97260873) has the molecular formula C16H19F3N4O3 and a molecular weight of 372.35 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl (5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl (5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID97260873
Molecular FormulaC16H19F3N4O3
Molecular Weight372.35 g/mol
Exact Mass372.14
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl (5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCC(C)Cc1noc(COC(=O)[C@@H]2CCc3[nH]nc(C(F)(F)F)c3C2)n1
InChIInChI=1S/C16H19F3N4O3/c1-8(2)5-12-20-13(26-23-12)7-25-15(24)9-3-4-11-10(6-9)14(22-21-11)16(17,18)19/h8-9H,3-7H2,1-2H3,(H,21,22)/t9-/m1/s1
InChIKeyKDPCCCMNLFQWCC-SECBINFHSA-N
XLogP2.86
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl (5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl (5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate (CID 97260873) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl (5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl (5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl (5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate is CC(C)Cc1noc(COC(=O)[C@@H]2CCc3[nH]nc(C(F)(F)F)c3C2)n1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl (5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is KDPCCCMNLFQWCC-SECBINFHSA-N. The full InChI is InChI=1S/C16H19F3N4O3/c1-8(2)5-12-20-13(26-23-12)7-25-15(24)9-3-4-11-10(6-9)14(22-21-11)16(17,18)19/h8-9H,3-7H2,1-2H3,(H,21,22)/t9-/m1/s1.
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl (5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl (5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 372.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl (5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 97260873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).