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

C18H18F6N4O2 — CID 90461173

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESNCc1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H18F6N4O2/c19-17(20,21)12-4-11(5-13(6-12)18(22,23)24)10-30-16(29)27-2-1-3-28-15(9-27)7-14(8-25)26-28/h4-7H,1-3,8-10,25H2
InChIKeyYGLLTIQFOJKEPQ-UHFFFAOYSA-N
MW436.36 g/mol
LogP3.92
Rot. Bonds3

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90461173) has the molecular formula C18H18F6N4O2 and a molecular weight of 436.36 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90461173
Molecular FormulaC18H18F6N4O2
Molecular Weight436.36 g/mol
Exact Mass436.13
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESNCc1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H18F6N4O2/c19-17(20,21)12-4-11(5-13(6-12)18(22,23)24)10-30-16(29)27-2-1-3-28-15(9-27)7-14(8-25)26-28/h4-7H,1-3,8-10,25H2
InChIKeyYGLLTIQFOJKEPQ-UHFFFAOYSA-N
XLogP3.92
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90461173) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(aminomethyl)-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-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is NCc1cc2n(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-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is YGLLTIQFOJKEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N4O2/c19-17(20,21)12-4-11(5-13(6-12)18(22,23)24)10-30-16(29)27-2-1-3-28-15(9-27)7-14(8-25)26-28/h4-7H,1-3,8-10,25H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 436.36 g/mol, XLogP of 3.92, 3 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-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90461173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).