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

C21H23ClF3N5O2S — CID 90461268

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

[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90461268) has the molecular formula C21H23ClF3N5O2S and a molecular weight of 501.96 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

• Compound Name: [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• PubChem CID: 90461268
• Molecular Formula: C21H23ClF3N5O2S
• Molecular Weight: 501.96 g/mol
• Exact Mass: 501.12
• IUPAC Name: [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• SMILES: CC(NC1=NCCS1)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2
• InChI: InChI=1S/C21H23ClF3N5O2S/c1-13(27-19-26-3-6-33-19)18-10-17-11-29(4-2-5-30(17)28-18)20(31)32-12-14-7-15(21(23,24)25)9-16(22)8-14/h7-10,13H,2-6,11-12H2,1H3,(H,26,27)
• InChIKey: RYSLTOGXHKFGOR-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 71.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.96
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90461268) is [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)ethyl]-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-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The canonical SMILES for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CC(NC1=NCCS1)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2.

What is the InChIKey of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The InChIKey is RYSLTOGXHKFGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O2S/c1-13(27-19-26-3-6-33-19)18-10-17-11-29(4-2-5-30(17)28-18)20(31)32-12-14-7-15(21(23,24)25)9-16(22)8-14/h7-10,13H,2-6,11-12H2,1H3,(H,26,27).

What are the key properties of [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 501.96 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-5-(trifluoromethyl)phenyl]methyl 2-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90461268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).