[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

C20H20F3N5O3 — CID 123183954

IUPAC[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
SMILESCc1cc(COC(=O)N2CCCn3nc(-c4nc(C)no4)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O3/c1-12-6-14(8-15(7-12)20(21,22)23)11-30-19(29)27-4-3-5-28-16(10-27)9-17(25-28)18-24-13(2)26-31-18/h6-9H,3-5,10-11H2,1-2H3
InChIKeyYULCCNADLPOLQL-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.11
Rot. Bonds3

About [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

[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 (PubChem CID 123183954) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123183954
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name[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
SMILESCc1cc(COC(=O)N2CCCn3nc(-c4nc(C)no4)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O3/c1-12-6-14(8-15(7-12)20(21,22)23)11-30-19(29)27-4-3-5-28-16(10-27)9-17(25-28)18-24-13(2)26-31-18/h6-9H,3-5,10-11H2,1-2H3
InChIKeyYULCCNADLPOLQL-UHFFFAOYSA-N
XLogP4.11
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-N-[1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162663246
3-Methyl-5-{1-methyl-5-[3-(trifluoromethyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL}-1,2,4-oxadiazole
CID 53018683
methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate
CID 11495063
N-[2-(dimethylamino)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide
CID 46203079
[3-[[5-Methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]methanol
CID 54591817
[2-Methyl-2-[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propyl] 2-(dimethylamino)acetate
CID 54592055
2-[2-[4-[5-[1-Ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid
CID 54756469
Methyl 3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoate
CID 58561609
3-[4-(4-Fluorooxan-4-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
CID 59504630
Methyl 3-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate
CID 59504679
3-[4-(3-Fluorooxetan-3-yl)phenyl]-5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
CID 59504715
Methyl 3-[[3-[3-[4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]benzoate
CID 59504727

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(COC(=O)N2CCCn3nc(-c4nc(C)no4)cc3C2)cc(C(F)(F)F)c1.
What is the InChIKey of [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?
The InChIKey is YULCCNADLPOLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-12-6-14(8-15(7-12)20(21,22)23)11-30-19(29)27-4-3-5-28-16(10-27)9-17(25-28)18-24-13(2)26-31-18/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 435.41 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123183954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).