6,6-difluoro-1-(1H-pyrazol-5-yl)-1,4-diazepane

C8H12F2N4 — CID 141363168

IUPAC6,6-difluoro-1-(1H-pyrazol-5-yl)-1,4-diazepane
SMILESFC1(F)CNCCN(c2ccn[nH]2)C1
InChIInChI=1S/C8H12F2N4/c9-8(10)5-11-3-4-14(6-8)7-1-2-12-13-7/h1-2,11H,3-6H2,(H,12,13)
InChIKeyUCXXDTHOJCAYKV-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.45
Rot. Bonds1

About 6,6-difluoro-1-(1H-pyrazol-5-yl)-1,4-diazepane

6,6-difluoro-1-(1H-pyrazol-5-yl)-1,4-diazepane (PubChem CID 141363168) has the molecular formula C8H12F2N4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 6,6-difluoro-1-(1H-pyrazol-5-yl)-1,4-diazepane.

Molecular Properties

Compound Name6,6-difluoro-1-(1H-pyrazol-5-yl)-1,4-diazepane
PubChem CID141363168
Molecular FormulaC8H12F2N4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name6,6-difluoro-1-(1H-pyrazol-5-yl)-1,4-diazepane
SMILESFC1(F)CNCCN(c2ccn[nH]2)C1
InChIInChI=1S/C8H12F2N4/c9-8(10)5-11-3-4-14(6-8)7-1-2-12-13-7/h1-2,11H,3-6H2,(H,12,13)
InChIKeyUCXXDTHOJCAYKV-UHFFFAOYSA-N
XLogP0.45
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1H-pyrazol-3-amine
CID 14818493
Pyrazolyl piperazine
CID 21427013
N,N-diethyl-1H-pyrazol-5-amine
CID 57421378
5-(3,4-dihydropyrazol-2-yl)-1H-pyrazole
CID 91013544
Pyrazolylpyrazoline
CID 129787063
1-(1H-pyrazol-5-yl)-2-(2,2,2-trifluoroethyl)guanidine
CID 20202792
N-(trifluoromethyl)-1H-pyrazol-5-amine
CID 90024811
1-(1H-pyrazol-5-yl)-1-(trifluoromethyl)guanidine
CID 118132108
1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-amine
CID 126677628
(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-amine
CID 126677646
N-(fluoromethyl)-1H-pyrazol-5-amine
CID 141151144
1-[2-(2,2,2-Trifluoroethyl)pyrazol-3-yl]-1,4-diazepane
CID 141363099

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-1-(1H-pyrazol-5-yl)-1,4-diazepane?
The IUPAC name of 6,6-difluoro-1-(1H-pyrazol-5-yl)-1,4-diazepane (CID 141363168) is 6,6-difluoro-1-(1H-pyrazol-5-yl)-1,4-diazepane.
What is the SMILES notation for 6,6-difluoro-1-(1H-pyrazol-5-yl)-1,4-diazepane?
The canonical SMILES for 6,6-difluoro-1-(1H-pyrazol-5-yl)-1,4-diazepane is FC1(F)CNCCN(c2ccn[nH]2)C1.
What is the InChIKey of 6,6-difluoro-1-(1H-pyrazol-5-yl)-1,4-diazepane?
The InChIKey is UCXXDTHOJCAYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4/c9-8(10)5-11-3-4-14(6-8)7-1-2-12-13-7/h1-2,11H,3-6H2,(H,12,13).
What are the key properties of 6,6-difluoro-1-(1H-pyrazol-5-yl)-1,4-diazepane?
6,6-difluoro-1-(1H-pyrazol-5-yl)-1,4-diazepane has a molecular weight of 202.21 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-1-(1H-pyrazol-5-yl)-1,4-diazepane is sourced from PubChem (CID 141363168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).