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

C19H22F3N3O3 — CID 123324335

IUPAC[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-8-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1cc(COC(=O)N2CCC(C)n3nc(CO)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N3O3/c1-12-5-14(7-15(6-12)19(20,21)22)11-28-18(27)24-4-3-13(2)25-17(9-24)8-16(10-26)23-25/h5-8,13,26H,3-4,9-11H2,1-2H3
InChIKeyUUWMUXYAUBFSKL-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.81
Rot. Bonds3

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

[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-8-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 123324335) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-8-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-8-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID123324335
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-8-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1cc(COC(=O)N2CCC(C)n3nc(CO)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N3O3/c1-12-5-14(7-15(6-12)19(20,21)22)11-28-18(27)24-4-3-13(2)25-17(9-24)8-16(10-26)23-25/h5-8,13,26H,3-4,9-11H2,1-2H3
InChIKeyUUWMUXYAUBFSKL-UHFFFAOYSA-N
XLogP3.81
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-8-methyl-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

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-8-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-8-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 123324335) is [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-8-methyl-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-(hydroxymethyl)-8-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-8-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is Cc1cc(COC(=O)N2CCC(C)n3nc(CO)cc3C2)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-8-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is UUWMUXYAUBFSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-12-5-14(7-15(6-12)19(20,21)22)11-28-18(27)24-4-3-13(2)25-17(9-24)8-16(10-26)23-25/h5-8,13,26H,3-4,9-11H2,1-2H3.
What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-8-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-8-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 397.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-8-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 123324335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).