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

C22H25BrF6N4O2 — CID 90460981

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-bromopentylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(NCCCCCBr)cc2C1
InChIInChI=1S/C22H25BrF6N4O2/c23-5-2-1-3-6-30-19-12-18-13-32(7-4-8-33(18)31-19)20(34)35-14-15-9-16(21(24,25)26)11-17(10-15)22(27,28)29/h9-12H,1-8,13-14H2,(H,30,31)
InChIKeyLIHRAHYDZDAZMH-UHFFFAOYSA-N
MW571.36 g/mol
LogP6.44
Rot. Bonds8

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-bromopentylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90460981) has the molecular formula C22H25BrF6N4O2 and a molecular weight of 571.36 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-bromopentylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-bromopentylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90460981
Molecular FormulaC22H25BrF6N4O2
Molecular Weight571.36 g/mol
Exact Mass570.11
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-bromopentylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(NCCCCCBr)cc2C1
InChIInChI=1S/C22H25BrF6N4O2/c23-5-2-1-3-6-30-19-12-18-13-32(7-4-8-33(18)31-19)20(34)35-14-15-9-16(21(24,25)26)11-17(10-15)22(27,28)29/h9-12H,1-8,13-14H2,(H,30,31)
InChIKeyLIHRAHYDZDAZMH-UHFFFAOYSA-N
XLogP6.44
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.36
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-bromopentylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-bromopentylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90460981) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-bromopentylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-bromopentylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-bromopentylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(NCCCCCBr)cc2C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-bromopentylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is LIHRAHYDZDAZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrF6N4O2/c23-5-2-1-3-6-30-19-12-18-13-32(7-4-8-33(18)31-19)20(34)35-14-15-9-16(21(24,25)26)11-17(10-15)22(27,28)29/h9-12H,1-8,13-14H2,(H,30,31).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-bromopentylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-bromopentylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 571.36 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(5-bromopentylamino)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90460981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).