1-[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine

C17H28N4 — CID 79109060

IUPAC1-[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccn(Cc2cc(CC)nn2CC)c1
InChIInChI=1S/C17H28N4/c1-5-8-17(18-4)14-9-10-20(12-14)13-16-11-15(6-2)19-21(16)7-3/h9-12,17-18H,5-8,13H2,1-4H3
InChIKeyXIEZICNUSLYTTC-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.38
Rot. Bonds8

About 1-[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine

1-[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine (PubChem CID 79109060) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
PubChem CID79109060
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1-[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccn(Cc2cc(CC)nn2CC)c1
InChIInChI=1S/C17H28N4/c1-5-8-17(18-4)14-9-10-20(12-14)13-16-11-15(6-2)19-21(16)7-3/h9-12,17-18H,5-8,13H2,1-4H3
InChIKeyXIEZICNUSLYTTC-UHFFFAOYSA-N
XLogP3.38
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The IUPAC name of 1-[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine (CID 79109060) is 1-[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 1-[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The canonical SMILES for 1-[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine is CCCC(NC)c1ccn(Cc2cc(CC)nn2CC)c1.
What is the InChIKey of 1-[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The InChIKey is XIEZICNUSLYTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-5-8-17(18-4)14-9-10-20(12-14)13-16-11-15(6-2)19-21(16)7-3/h9-12,17-18H,5-8,13H2,1-4H3.
What are the key properties of 1-[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
1-[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine has a molecular weight of 288.44 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 79109060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).