1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine

C17H28N4 — CID 79108724

IUPAC1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(Cc2ccn(C(CC)CC)n2)c1
InChIInChI=1S/C17H28N4/c1-4-7-17(18)14-8-10-20(12-14)13-15-9-11-21(19-15)16(5-2)6-3/h8-12,16-17H,4-7,13,18H2,1-3H3
InChIKeyHANKEXYNOIVDIH-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.89
Rot. Bonds8

About 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine

1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine (PubChem CID 79108724) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine
PubChem CID79108724
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(Cc2ccn(C(CC)CC)n2)c1
InChIInChI=1S/C17H28N4/c1-4-7-17(18)14-8-10-20(12-14)13-15-9-11-21(19-15)16(5-2)6-3/h8-12,16-17H,4-7,13,18H2,1-3H3
InChIKeyHANKEXYNOIVDIH-UHFFFAOYSA-N
XLogP3.89
TPSA48.77 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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine (CID 79108724) is 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine is CCCC(N)c1ccn(Cc2ccn(C(CC)CC)n2)c1.
What is the InChIKey of 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is HANKEXYNOIVDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-4-7-17(18)14-8-10-20(12-14)13-15-9-11-21(19-15)16(5-2)6-3/h8-12,16-17H,4-7,13,18H2,1-3H3.
What are the key properties of 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine?
1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 288.44 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79108724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).