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

C17H17ClF3N3O3 — CID 90460576

IUPAC[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc(C(F)(F)F)c1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C17H17ClF3N3O3/c18-13-5-11(4-12(6-13)17(19,20)21)10-27-16(26)23-2-1-3-24-15(8-23)7-14(9-25)22-24/h4-7,25H,1-3,8-10H2
InChIKeyBQQCJLUVRIWHJV-UHFFFAOYSA-N
MW403.79 g/mol
LogP3.59
Rot. Bonds3

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

[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90460576) has the molecular formula C17H17ClF3N3O3 and a molecular weight of 403.79 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90460576
Molecular FormulaC17H17ClF3N3O3
Molecular Weight403.79 g/mol
Exact Mass403.09
IUPAC Name[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc(C(F)(F)F)c1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C17H17ClF3N3O3/c18-13-5-11(4-12(6-13)17(19,20)21)10-27-16(26)23-2-1-3-24-15(8-23)7-14(9-25)22-24/h4-7,25H,1-3,8-10H2
InChIKeyBQQCJLUVRIWHJV-UHFFFAOYSA-N
XLogP3.59
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[3-Fluoro-5-(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345474
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345515
5-[[3,5-Bis(trifluoromethyl)phenyl]methoxycarbonyl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345711
5-(((3-chloro-5-(trifluoromethyl)benzyl)oxy)carbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86346064
5-[(3-Chloro-5-fluorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86346111
[3-Chloro-5-(trifluoromethyl)phenyl]methyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86346112
3,5-bis(trifluoromethyl)benzyl 2-(hydroxymethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90455726
[3,5-Bis(trifluoromethyl)phenyl]methyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460214
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460407
3,5-bis(trifluoromethyl)benzyl 2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460480
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460541
3-chloro-5-(trifluoromethyl)benzyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460547

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90460576) is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is O=C(OCc1cc(Cl)cc(C(F)(F)F)c1)N1CCCn2nc(CO)cc2C1.
What is the InChIKey of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is BQQCJLUVRIWHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O3/c18-13-5-11(4-12(6-13)17(19,20)21)10-27-16(26)23-2-1-3-24-15(8-23)7-14(9-25)22-24/h4-7,25H,1-3,8-10H2.
What are the key properties of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 403.79 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90460576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).