1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride

C10H16ClF3N4 — CID 120834367

IUPAC1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride
SMILESCl.FC(F)(F)c1cc(CN2CCCNCC2)[nH]n1
InChIInChI=1S/C10H15F3N4.ClH/c11-10(12,13)9-6-8(15-16-9)7-17-4-1-2-14-3-5-17;/h6,14H,1-5,7H2,(H,15,16);1H
InChIKeyIAXLJBDJRSRYCZ-UHFFFAOYSA-N
MW284.71 g/mol
LogP1.65
Rot. Bonds2

About 1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride

1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride (PubChem CID 120834367) has the molecular formula C10H16ClF3N4 and a molecular weight of 284.71 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride
PubChem CID120834367
Molecular FormulaC10H16ClF3N4
Molecular Weight284.71 g/mol
Exact Mass284.10
IUPAC Name1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride
SMILESCl.FC(F)(F)c1cc(CN2CCCNCC2)[nH]n1
InChIInChI=1S/C10H15F3N4.ClH/c11-10(12,13)9-6-8(15-16-9)7-17-4-1-2-14-3-5-17;/h6,14H,1-5,7H2,(H,15,16);1H
InChIKeyIAXLJBDJRSRYCZ-UHFFFAOYSA-N
XLogP1.65
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 171321276
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906053
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 120834328
1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834258
4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride
CID 119906320
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834329
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906729
2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine;hydrochloride
CID 120906398
1-(piperidin-3-ylmethyl)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine;hydrochloride
CID 119932299
1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 61057074
1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane
CID 90760326
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride?
The IUPAC name of 1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride (CID 120834367) is 1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride is Cl.FC(F)(F)c1cc(CN2CCCNCC2)[nH]n1.
What is the InChIKey of 1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride?
The InChIKey is IAXLJBDJRSRYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4.ClH/c11-10(12,13)9-6-8(15-16-9)7-17-4-1-2-14-3-5-17;/h6,14H,1-5,7H2,(H,15,16);1H.
What are the key properties of 1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride?
1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride has a molecular weight of 284.71 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride is sourced from PubChem (CID 120834367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).