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

C20H17F6N5O3 — CID 90455903

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1nc(-c2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)no1
InChIInChI=1S/C20H17F6N5O3/c1-11-27-17(29-34-11)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
InChIKeyHAIHPAGXQYYXBQ-UHFFFAOYSA-N
MW489.38 g/mol
LogP4.82
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90455903) 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-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90455903
Molecular FormulaC20H17F6N5O3
Molecular Weight489.38 g/mol
Exact Mass489.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1nc(-c2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)no1
InChIInChI=1S/C20H17F6N5O3/c1-11-27-17(29-34-11)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
InChIKeyHAIHPAGXQYYXBQ-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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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2H-tetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345471
[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
3,5-bis(trifluoromethyl)benzyl 2-acetamido-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 118875574
[3-Methyl-5-(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 123183954
2-[(1,5-dimethylpyrazol-3-yl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinoline
CID 134549783
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(2H-tetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 160829692
5-[5-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 163723535
(3,5-Dimethylphenyl)methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 157512126
(3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 172957543
{5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}(phenyl)methanol
CID 91785567
(S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
CID 99982475
(R)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
CID 99982480

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90455903) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is Cc1nc(-c2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)no1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is HAIHPAGXQYYXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N5O3/c1-11-27-17(29-34-11)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-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90455903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).