tert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate

C15H22F3N3O2 — CID 145451662

IUPACtert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(CCC(F)(F)F)nn2CC1
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)23-13(22)20-7-5-12-10-11(4-6-15(16,17)18)19-21(12)9-8-20/h10H,4-9H2,1-3H3
InChIKeySCJLSJTVGKJBQD-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate

tert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate (PubChem CID 145451662) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
PubChem CID145451662
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Nametert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(CCC(F)(F)F)nn2CC1
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)23-13(22)20-7-5-12-10-11(4-6-15(16,17)18)19-21(12)9-8-20/h10H,4-9H2,1-3H3
InChIKeySCJLSJTVGKJBQD-UHFFFAOYSA-N
XLogP3.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
The IUPAC name of tert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate (CID 145451662) is tert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(CCC(F)(F)F)nn2CC1.
What is the InChIKey of tert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
The InChIKey is SCJLSJTVGKJBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-14(2,3)23-13(22)20-7-5-12-10-11(4-6-15(16,17)18)19-21(12)9-8-20/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
tert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate is sourced from PubChem (CID 145451662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).