3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane

C13H24N4 — CID 79785795

IUPAC3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane
SMILESCn1ccc(N2CCCNC(C(C)(C)C)C2)n1
InChIInChI=1S/C13H24N4/c1-13(2,3)11-10-17(8-5-7-14-11)12-6-9-16(4)15-12/h6,9,11,14H,5,7-8,10H2,1-4H3
InChIKeyXDSZPIQDJQGVNL-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.63
Rot. Bonds1

About 3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane

3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane (PubChem CID 79785795) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is 3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane
PubChem CID79785795
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane
SMILESCn1ccc(N2CCCNC(C(C)(C)C)C2)n1
InChIInChI=1S/C13H24N4/c1-13(2,3)11-10-17(8-5-7-14-11)12-6-9-16(4)15-12/h6,9,11,14H,5,7-8,10H2,1-4H3
InChIKeyXDSZPIQDJQGVNL-UHFFFAOYSA-N
XLogP1.63
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane (CID 79785795) is 3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane is Cn1ccc(N2CCCNC(C(C)(C)C)C2)n1.
What is the InChIKey of 3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane?
The InChIKey is XDSZPIQDJQGVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4/c1-13(2,3)11-10-17(8-5-7-14-11)12-6-9-16(4)15-12/h6,9,11,14H,5,7-8,10H2,1-4H3.
What are the key properties of 3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane?
3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane has a molecular weight of 236.36 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(1-methylpyrazol-3-yl)-1,4-diazepane is sourced from PubChem (CID 79785795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).