3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane

C13H24N4 — CID 114279126

IUPAC3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane
SMILESCCC1CN(CCn2cc(C)cn2)CCCN1
InChIInChI=1S/C13H24N4/c1-3-13-11-16(6-4-5-14-13)7-8-17-10-12(2)9-15-17/h9-10,13-14H,3-8,11H2,1-2H3
InChIKeyNUADVLHXXBOJJE-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.27
Rot. Bonds4

About 3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane

3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane (PubChem CID 114279126) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is 3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane
PubChem CID114279126
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane
SMILESCCC1CN(CCn2cc(C)cn2)CCCN1
InChIInChI=1S/C13H24N4/c1-3-13-11-16(6-4-5-14-13)7-8-17-10-12(2)9-15-17/h9-10,13-14H,3-8,11H2,1-2H3
InChIKeyNUADVLHXXBOJJE-UHFFFAOYSA-N
XLogP1.27
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane?
The IUPAC name of 3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane (CID 114279126) is 3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane is CCC1CN(CCn2cc(C)cn2)CCCN1.
What is the InChIKey of 3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane?
The InChIKey is NUADVLHXXBOJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4/c1-3-13-11-16(6-4-5-14-13)7-8-17-10-12(2)9-15-17/h9-10,13-14H,3-8,11H2,1-2H3.
What are the key properties of 3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane?
3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane has a molecular weight of 236.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 114279126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).