3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane

C12H22N4 — CID 64869288

IUPAC3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane
SMILESCC1(C)CN(CCn2cccn2)CCCN1
InChIInChI=1S/C12H22N4/c1-12(2)11-15(7-3-5-13-12)9-10-16-8-4-6-14-16/h4,6,8,13H,3,5,7,9-11H2,1-2H3
InChIKeyWITRZRJGLUEYSN-UHFFFAOYSA-N
MW222.34 g/mol
LogP0.96
Rot. Bonds3

About 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane

3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane (PubChem CID 64869288) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane
PubChem CID64869288
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane
SMILESCC1(C)CN(CCn2cccn2)CCCN1
InChIInChI=1S/C12H22N4/c1-12(2)11-15(7-3-5-13-12)9-10-16-8-4-6-14-16/h4,6,8,13H,3,5,7,9-11H2,1-2H3
InChIKeyWITRZRJGLUEYSN-UHFFFAOYSA-N
XLogP0.96
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane?
The IUPAC name of 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane (CID 64869288) is 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane.
What is the SMILES notation for 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane?
The canonical SMILES for 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane is CC1(C)CN(CCn2cccn2)CCCN1.
What is the InChIKey of 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane?
The InChIKey is WITRZRJGLUEYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-12(2)11-15(7-3-5-13-12)9-10-16-8-4-6-14-16/h4,6,8,13H,3,5,7,9-11H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane?
3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane has a molecular weight of 222.34 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane is sourced from PubChem (CID 64869288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).