[3,5-bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C20H17F6N5O3 — CID 86345669

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1noc(-c2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)n1
InChIInChI=1S/C20H17F6N5O3/c1-11-27-17(34-29-11)16-8-15-9-30(3-2-4-31(15)28-16)18(32)33-10-12-5-13(19(21,22)23)7-14(6-12)20(24,25)26/h5-8H,2-4,9-10H2,1H3
InChIKeyXPNNFFLAMRQTJL-UHFFFAOYSA-N
MW489.38 g/mol
LogP4.82
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 86345669) has the molecular formula C20H17F6N5O3 and a molecular weight of 489.38 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID86345669
Molecular FormulaC20H17F6N5O3
Molecular Weight489.38 g/mol
Exact Mass489.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1noc(-c2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)n1
InChIInChI=1S/C20H17F6N5O3/c1-11-27-17(34-29-11)16-8-15-9-30(3-2-4-31(15)28-16)18(32)33-10-12-5-13(19(21,22)23)7-14(6-12)20(24,25)26/h5-8H,2-4,9-10H2,1H3
InChIKeyXPNNFFLAMRQTJL-UHFFFAOYSA-N
XLogP4.82
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 86345669) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is Cc1noc(-c2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)n1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is XPNNFFLAMRQTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N5O3/c1-11-27-17(34-29-11)16-8-15-9-30(3-2-4-31(15)28-16)18(32)33-10-12-5-13(19(21,22)23)7-14(6-12)20(24,25)26/h5-8H,2-4,9-10H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 489.38 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 86345669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).