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

C19H23F3N4O2 — CID 163916492

IUPAC[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1cc(COC(=O)N2CCCn3nc(C(C)N)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H23F3N4O2/c1-12-6-14(8-15(7-12)19(20,21)22)11-28-18(27)25-4-3-5-26-16(10-25)9-17(24-26)13(2)23/h6-9,13H,3-5,10-11,23H2,1-2H3
InChIKeyQWSBCPFCFMNQDW-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.77
Rot. Bonds3

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

[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 163916492) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID163916492
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1cc(COC(=O)N2CCCn3nc(C(C)N)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H23F3N4O2/c1-12-6-14(8-15(7-12)19(20,21)22)11-28-18(27)25-4-3-5-26-16(10-25)9-17(24-26)13(2)23/h6-9,13H,3-5,10-11,23H2,1-2H3
InChIKeyQWSBCPFCFMNQDW-UHFFFAOYSA-N
XLogP3.77
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-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-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 163916492) is [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-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-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is Cc1cc(COC(=O)N2CCCn3nc(C(C)N)cc3C2)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is QWSBCPFCFMNQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-12-6-14(8-15(7-12)19(20,21)22)11-28-18(27)25-4-3-5-26-16(10-25)9-17(24-26)13(2)23/h6-9,13H,3-5,10-11,23H2,1-2H3.
What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 396.41 g/mol, XLogP of 3.77, 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-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 163916492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).