[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C25H29ClF3N5O3 — CID 140700508

About [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 140700508) has the molecular formula C25H29ClF3N5O3 and a molecular weight of 539.99 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

• Compound Name: [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• PubChem CID: 140700508
• Molecular Formula: C25H29ClF3N5O3
• Molecular Weight: 539.99 g/mol
• Exact Mass: 539.19
• IUPAC Name: [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• SMILES: CN1CCN(C(=O)c2cc3n(n2)CCCN(C(=O)OCc2cc(Cl)cc(C(F)(F)F)c2)C3)C2(CCC2)C1
• InChI: InChI=1S/C25H29ClF3N5O3/c1-31-8-9-33(24(16-31)4-2-5-24)22(35)21-13-20-14-32(6-3-7-34(20)30-21)23(36)37-15-17-10-18(25(27,28)29)12-19(26)11-17/h10-13H,2-9,14-16H2,1H3
• InChIKey: IOLMNPDJBCRJFN-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.99
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 140700508) is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-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-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The canonical SMILES for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CN1CCN(C(=O)c2cc3n(n2)CCCN(C(=O)OCc2cc(Cl)cc(C(F)(F)F)c2)C3)C2(CCC2)C1.

What is the InChIKey of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The InChIKey is IOLMNPDJBCRJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N5O3/c1-31-8-9-33(24(16-31)4-2-5-24)22(35)21-13-20-14-32(6-3-7-34(20)30-21)23(36)37-15-17-10-18(25(27,28)29)12-19(26)11-17/h10-13H,2-9,14-16H2,1H3.

What are the key properties of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 539.99 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 140700508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).