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

C17H16F6N4O2 — CID 90460487

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-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)C2
InChIInChI=1S/C17H16F6N4O2/c18-16(19,20)11-4-10(5-12(6-11)17(21,22)23)9-29-15(28)26-2-1-3-27-13(8-26)7-14(24)25-27/h4-7H,1-3,8-9H2,(H2,24,25)
InChIKeyIZIKMQIDKQILMT-UHFFFAOYSA-N
MW422.33 g/mol
LogP4.05
Rot. Bonds2

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90460487) has the molecular formula C17H16F6N4O2 and a molecular weight of 422.33 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-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-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90460487
Molecular FormulaC17H16F6N4O2
Molecular Weight422.33 g/mol
Exact Mass422.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-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)C2
InChIInChI=1S/C17H16F6N4O2/c18-16(19,20)11-4-10(5-12(6-11)17(21,22)23)9-29-15(28)26-2-1-3-27-13(8-26)7-14(24)25-27/h4-7H,1-3,8-9H2,(H2,24,25)
InChIKeyIZIKMQIDKQILMT-UHFFFAOYSA-N
XLogP4.05
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl [(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate
CID 70777625
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)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345554
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

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-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-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90460487) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-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-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4,6,7,8-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)C2.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is IZIKMQIDKQILMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N4O2/c18-16(19,20)11-4-10(5-12(6-11)17(21,22)23)9-29-15(28)26-2-1-3-27-13(8-26)7-14(24)25-27/h4-7H,1-3,8-9H2,(H2,24,25).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 422.33 g/mol, XLogP of 4.05, 2 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-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90460487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).