3,3-diethyl-1-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepane

C14H26N4 — CID 82870894

IUPAC3,3-diethyl-1-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepane
SMILESCCC1(CC)CN(Cc2ccn(C)n2)CCCN1
InChIInChI=1S/C14H26N4/c1-4-14(5-2)12-18(9-6-8-15-14)11-13-7-10-17(3)16-13/h7,10,15H,4-6,8-9,11-12H2,1-3H3
InChIKeyZRVBVICZWXWIKJ-UHFFFAOYSA-N
MW250.39 g/mol
LogP1.77
Rot. Bonds4

About 3,3-diethyl-1-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepane

3,3-diethyl-1-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepane (PubChem CID 82870894) has the molecular formula C14H26N4 and a molecular weight of 250.39 g/mol. Its IUPAC name is 3,3-diethyl-1-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-1-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepane
PubChem CID82870894
Molecular FormulaC14H26N4
Molecular Weight250.39 g/mol
Exact Mass250.22
IUPAC Name3,3-diethyl-1-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepane
SMILESCCC1(CC)CN(Cc2ccn(C)n2)CCCN1
InChIInChI=1S/C14H26N4/c1-4-14(5-2)12-18(9-6-8-15-14)11-13-7-10-17(3)16-13/h7,10,15H,4-6,8-9,11-12H2,1-3H3
InChIKeyZRVBVICZWXWIKJ-UHFFFAOYSA-N
XLogP1.77
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepane?
The IUPAC name of 3,3-diethyl-1-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepane (CID 82870894) is 3,3-diethyl-1-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-1-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-1-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepane is CCC1(CC)CN(Cc2ccn(C)n2)CCCN1.
What is the InChIKey of 3,3-diethyl-1-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepane?
The InChIKey is ZRVBVICZWXWIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4/c1-4-14(5-2)12-18(9-6-8-15-14)11-13-7-10-17(3)16-13/h7,10,15H,4-6,8-9,11-12H2,1-3H3.
What are the key properties of 3,3-diethyl-1-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepane?
3,3-diethyl-1-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepane has a molecular weight of 250.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 82870894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).