1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane

C13H24N4 — CID 114263191

IUPAC1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane
SMILESCC(C)c1nn(C)cc1N1CCCNCCC1
InChIInChI=1S/C13H24N4/c1-11(2)13-12(10-16(3)15-13)17-8-4-6-14-7-5-9-17/h10-11,14H,4-9H2,1-3H3
InChIKeyRWVJJDFCDFEKPO-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.73
Rot. Bonds2

About 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane

1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane (PubChem CID 114263191) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane.

Molecular Properties

Compound Name1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane
PubChem CID114263191
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane
SMILESCC(C)c1nn(C)cc1N1CCCNCCC1
InChIInChI=1S/C13H24N4/c1-11(2)13-12(10-16(3)15-13)17-8-4-6-14-7-5-9-17/h10-11,14H,4-9H2,1-3H3
InChIKeyRWVJJDFCDFEKPO-UHFFFAOYSA-N
XLogP1.73
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethyl-1-methylpyrazol-4-yl)-1,5-diazocane
CID 107464575
N-[[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]ethanamine
CID 114263166
2-[1-(1-methyl-3-propan-2-ylpyrazol-4-yl)triazol-4-yl]ethanol
CID 114262782
1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane
CID 55204902
2-(1,4-diazepan-1-yl)-4-propan-2-yl-1H-benzimidazole
CID 84637470
1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane
CID 115053441
1-ethyl-4-[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-1,4-diazepane
CID 126749808
4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one
CID 114430958
1-(2-propan-2-ylphenyl)piperazine
CID 3608822
4-methoxy-1-methyl-3-propan-2-ylpyrazole
CID 163957841
2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515382
2-(1,4-diazepan-1-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 54892267

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane?
The IUPAC name of 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane (CID 114263191) is 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane.
What is the SMILES notation for 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane?
The canonical SMILES for 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane is CC(C)c1nn(C)cc1N1CCCNCCC1.
What is the InChIKey of 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane?
The InChIKey is RWVJJDFCDFEKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4/c1-11(2)13-12(10-16(3)15-13)17-8-4-6-14-7-5-9-17/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane?
1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane has a molecular weight of 236.36 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3-propan-2-ylpyrazol-4-yl)-1,5-diazocane is sourced from PubChem (CID 114263191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).