6-azido-4-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine

C9H11F3N6 — CID 151396471

IUPAC6-azido-4-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine
SMILESCN1CC(N=[N+]=[N-])CCn2nc(C(F)(F)F)cc21
InChIInChI=1S/C9H11F3N6/c1-17-5-6(14-16-13)2-3-18-8(17)4-7(15-18)9(10,11)12/h4,6H,2-3,5H2,1H3
InChIKeyOVOIXLVKMDJEGM-UHFFFAOYSA-N
MW260.22 g/mol
LogP2.42
Rot. Bonds1

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

6-azido-4-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine (PubChem CID 151396471) has the molecular formula C9H11F3N6 and a molecular weight of 260.22 g/mol. Its IUPAC name is 6-azido-4-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine.

Molecular Properties

Compound Name6-azido-4-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine
PubChem CID151396471
Molecular FormulaC9H11F3N6
Molecular Weight260.22 g/mol
Exact Mass260.10
IUPAC Name6-azido-4-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine
SMILESCN1CC(N=[N+]=[N-])CCn2nc(C(F)(F)F)cc21
InChIInChI=1S/C9H11F3N6/c1-17-5-6(14-16-13)2-3-18-8(17)4-7(15-18)9(10,11)12/h4,6H,2-3,5H2,1H3
InChIKeyOVOIXLVKMDJEGM-UHFFFAOYSA-N
XLogP2.42
TPSA69.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-isopropyl-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
CID 71633044
3-(3,3-Difluoroazetidin-1-yl)-1,5-dimethylpyrazole
CID 118448522
6-amino-4-methyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
CID 124178324
4-methyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
CID 124184442
6-azido-4-methyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
CID 124184444
6-Amino-4-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol
CID 132167348
N,N,1-trimethyl-3-(trifluoromethyl)pyrazol-5-amine
CID 149545093
6-Azido-2-(1-fluorocyclopropyl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine
CID 149943272
1-[5-Methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidine
CID 154206033
ethane;4-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 168223609
4-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 168223610
4-propan-2-yl-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 176600454

Frequently Asked Questions

What is the IUPAC name of 6-azido-4-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine?
The IUPAC name of 6-azido-4-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine (CID 151396471) is 6-azido-4-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine.
What is the SMILES notation for 6-azido-4-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine?
The canonical SMILES for 6-azido-4-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine is CN1CC(N=[N+]=[N-])CCn2nc(C(F)(F)F)cc21.
What is the InChIKey of 6-azido-4-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine?
The InChIKey is OVOIXLVKMDJEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N6/c1-17-5-6(14-16-13)2-3-18-8(17)4-7(15-18)9(10,11)12/h4,6H,2-3,5H2,1H3.
What are the key properties of 6-azido-4-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine?
6-azido-4-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine has a molecular weight of 260.22 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-4-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine is sourced from PubChem (CID 151396471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).