[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

C21H24ClF3N6O2 — CID 90460541

About [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

[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 (PubChem CID 90460541) has the molecular formula C21H24ClF3N6O2 and a molecular weight of 484.91 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 90460541
• Molecular Formula: C21H24ClF3N6O2
• Molecular Weight: 484.91 g/mol
• Exact Mass: 484.16
• IUPAC Name: [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
• SMILES: CC(NC1=NCCN1)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C2
• InChI: InChI=1S/C21H24ClF3N6O2/c1-13(28-19-26-3-4-27-19)18-10-17-11-30(5-2-6-31(17)29-18)20(32)33-12-14-7-15(21(23,24)25)9-16(22)8-14/h7-10,13H,2-6,11-12H2,1H3,(H2,26,27,28)
• InChIKey: ODSYCQUYHKHIJI-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.91
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
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-1H-imidazol-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-1H-imidazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90460541) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC(NC1=NCCN1)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-1H-imidazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The InChIKey is ODSYCQUYHKHIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N6O2/c1-13(28-19-26-3-4-27-19)18-10-17-11-30(5-2-6-31(17)29-18)20(32)33-12-14-7-15(21(23,24)25)9-16(22)8-14/h7-10,13H,2-6,11-12H2,1H3,(H2,26,27,28).

What are the key properties of [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?

[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 has a molecular weight of 484.91 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 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-1H-imidazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90460541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).