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

C26H20F12N4O2 — CID 90460063

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESNc1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H20F12N4O2/c27-23(28,29)15-4-13(5-16(9-15)24(30,31)32)8-19-20-11-21(39)40-42(20)3-1-2-41(19)22(43)44-12-14-6-17(25(33,34)35)10-18(7-14)26(36,37)38/h4-7,9-11,19H,1-3,8,12H2,(H2,39,40)
InChIKeyMDPDNAOATXEDRU-UHFFFAOYSA-N
MW648.45 g/mol
LogP7.87
Rot. Bonds4

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90460063) has the molecular formula C26H20F12N4O2 and a molecular weight of 648.45 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90460063
Molecular FormulaC26H20F12N4O2
Molecular Weight648.45 g/mol
Exact Mass648.14
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESNc1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H20F12N4O2/c27-23(28,29)15-4-13(5-16(9-15)24(30,31)32)8-19-20-11-21(39)40-42(20)3-1-2-41(19)22(43)44-12-14-6-17(25(33,34)35)10-18(7-14)26(36,37)38/h4-7,9-11,19H,1-3,8,12H2,(H2,39,40)
InChIKeyMDPDNAOATXEDRU-UHFFFAOYSA-N
XLogP7.87
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.45
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 67523040
benzyl (2R)-2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 69178847
Benzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 69178854
(r)-2-[5-Amino-1-(2,2,2-trifluoro-ethyl)-1h-pyrazol-3-yl]-pyrrolidine-1-carboxylic acid benzyl ester
CID 69179870
Benzyl 2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 69179873
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2H-tetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345471
[3-Fluoro-5-(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345474
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345515
3,5-bis(trifluoromethyl)benzyl 2-cyano-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 86345516
3,5-bis(trifluoromethyl)benzyl 2-(hydroxymethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90455726
3,5-bis(trifluoromethyl)benzyl 2-(1-(tert-butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90456129
3,5-bis(trifluoromethyl)benzyl 2-(bromomethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90456173

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90460063) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is Nc1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is MDPDNAOATXEDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F12N4O2/c27-23(28,29)15-4-13(5-16(9-15)24(30,31)32)8-19-20-11-21(39)40-42(20)3-1-2-41(19)22(43)44-12-14-6-17(25(33,34)35)10-18(7-14)26(36,37)38/h4-7,9-11,19H,1-3,8,12H2,(H2,39,40).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 648.45 g/mol, XLogP of 7.87, 4 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-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90460063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).