1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine

C16H26N4 — CID 79107973

IUPAC1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine
SMILESCCCC(NCC)c1ccn(Cc2cc(C)nn2C)c1
InChIInChI=1S/C16H26N4/c1-5-7-16(17-6-2)14-8-9-20(11-14)12-15-10-13(3)18-19(15)4/h8-11,16-17H,5-7,12H2,1-4H3
InChIKeyVDQQWOUOWKYYBY-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.03
Rot. Bonds7

About 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine

1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine (PubChem CID 79107973) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine.

Molecular Properties

Compound Name1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine
PubChem CID79107973
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine
SMILESCCCC(NCC)c1ccn(Cc2cc(C)nn2C)c1
InChIInChI=1S/C16H26N4/c1-5-7-16(17-6-2)14-8-9-20(11-14)12-15-10-13(3)18-19(15)4/h8-11,16-17H,5-7,12H2,1-4H3
InChIKeyVDQQWOUOWKYYBY-UHFFFAOYSA-N
XLogP3.03
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine?
The IUPAC name of 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine (CID 79107973) is 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine.
What is the SMILES notation for 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine?
The canonical SMILES for 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine is CCCC(NCC)c1ccn(Cc2cc(C)nn2C)c1.
What is the InChIKey of 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine?
The InChIKey is VDQQWOUOWKYYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4/c1-5-7-16(17-6-2)14-8-9-20(11-14)12-15-10-13(3)18-19(15)4/h8-11,16-17H,5-7,12H2,1-4H3.
What are the key properties of 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine?
1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine has a molecular weight of 274.41 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine is sourced from PubChem (CID 79107973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).