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

C9H12F3N3 — CID 176853008

IUPAC5-methyl-2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCN1CCCn2nc(C(F)(F)F)cc2C1
InChIInChI=1S/C9H12F3N3/c1-14-3-2-4-15-7(6-14)5-8(13-15)9(10,11)12/h5H,2-4,6H2,1H3
InChIKeyOJUUXXADYWKDKP-UHFFFAOYSA-N
MW219.21 g/mol
LogP1.74
Rot. Bonds

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

5-methyl-2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 176853008) has the molecular formula C9H12F3N3 and a molecular weight of 219.21 g/mol. Its IUPAC name is 5-methyl-2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-methyl-2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID176853008
Molecular FormulaC9H12F3N3
Molecular Weight219.21 g/mol
Exact Mass219.10
IUPAC Name5-methyl-2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCN1CCCn2nc(C(F)(F)F)cc2C1
InChIInChI=1S/C9H12F3N3/c1-14-3-2-4-15-7(6-14)5-8(13-15)9(10,11)12/h5H,2-4,6H2,1H3
InChIKeyOJUUXXADYWKDKP-UHFFFAOYSA-N
XLogP1.74
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-Dimethyl-3-(trifluoromethyl)pyrazole
CID 12747525
2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-amine
CID 16640649
1-(Difluoromethyl)-3,5-dimethylpyrazole
CID 2060834
3-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)propan-1-amine
CID 7018524
1-(2-Fluoroethyl)-3,5-dimethyl-1H-pyrazole
CID 14449515
1,3-dimethyl-5-(trifluoromethyl)-1H-pyrazole
CID 15420923
[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine hydrochloride
CID 90482944
methyl({[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl})amine hydrochloride
CID 90486250
(3-(difluoromethyl)-1-methyl-1H-pyrazol-5-yl)methanamine hydrochloride
CID 138040498
1-(Azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 813446
3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propanenitrile
CID 19616527
5-(3-cyclohexen-1-ylmethyl)-2-[(4,4-difluoro-1-piperidinyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56910637

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-methyl-2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 176853008) is 5-methyl-2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-methyl-2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-methyl-2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is CN1CCCn2nc(C(F)(F)F)cc2C1.
What is the InChIKey of 5-methyl-2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is OJUUXXADYWKDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3/c1-14-3-2-4-15-7(6-14)5-8(13-15)9(10,11)12/h5H,2-4,6H2,1H3.
What are the key properties of 5-methyl-2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-methyl-2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 219.21 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trifluoromethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 176853008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).