[3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate

C18H13F6N3O3 — CID 90460532

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate
SMILESO=Cc1cc2n(n1)CCC=NC2C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F6N3O3/c19-17(20,21)11-4-10(5-12(6-11)18(22,23)24)9-30-16(29)15-14-7-13(8-28)26-27(14)3-1-2-25-15/h2,4-8,15H,1,3,9H2
InChIKeyOAPXWFOWQJOMTL-UHFFFAOYSA-N
MW433.31 g/mol
LogP3.99
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate (PubChem CID 90460532) has the molecular formula C18H13F6N3O3 and a molecular weight of 433.31 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate
PubChem CID90460532
Molecular FormulaC18H13F6N3O3
Molecular Weight433.31 g/mol
Exact Mass433.09
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate
SMILESO=Cc1cc2n(n1)CCC=NC2C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F6N3O3/c19-17(20,21)11-4-10(5-12(6-11)18(22,23)24)9-30-16(29)15-14-7-13(8-28)26-27(14)3-1-2-25-15/h2,4-8,15H,1,3,9H2
InChIKeyOAPXWFOWQJOMTL-UHFFFAOYSA-N
XLogP3.99
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-bis(trifluoromethyl)benzyl) 2-ethyl 7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-2,5(6H)-dicarboxylate
CID 78425825
Ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate
CID 2746987
Ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate
CID 139260219
Ethyl 1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 20431370
5-(4-fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-pyrazole-3-carboxylic acid ethyl ester
CID 69282704
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345556
2-O-ethyl 5-O-[[3-methyl-5-(trifluoromethyl)phenyl]methyl] 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345557
5-O-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345631
5-O-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345634
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(2-chloroacetyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate
CID 90456134
3,5-bis(trifluoromethyl)benzyl 2-acetyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90460327
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate
CID 90460408

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate (CID 90460532) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate is O=Cc1cc2n(n1)CCC=NC2C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate?
The InChIKey is OAPXWFOWQJOMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3O3/c19-17(20,21)11-4-10(5-12(6-11)18(22,23)24)9-30-16(29)15-14-7-13(8-28)26-27(14)3-1-2-25-15/h2,4-8,15H,1,3,9H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate has a molecular weight of 433.31 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-formyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-4-carboxylate is sourced from PubChem (CID 90460532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).