1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-2-amine

C16H26N4 — CID 66399078

IUPAC1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(Cc2ccn(C(C)CC)n2)c1
InChIInChI=1S/C16H26N4/c1-4-13(3)20-9-7-16(18-20)12-19-8-6-14(11-19)10-15(17)5-2/h6-9,11,13,15H,4-5,10,12,17H2,1-3H3
InChIKeyWATRYQRDKIQCEA-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.98
Rot. Bonds7

About 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-2-amine

1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-2-amine (PubChem CID 66399078) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-2-amine
PubChem CID66399078
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(Cc2ccn(C(C)CC)n2)c1
InChIInChI=1S/C16H26N4/c1-4-13(3)20-9-7-16(18-20)12-19-8-6-14(11-19)10-15(17)5-2/h6-9,11,13,15H,4-5,10,12,17H2,1-3H3
InChIKeyWATRYQRDKIQCEA-UHFFFAOYSA-N
XLogP2.98
TPSA48.77 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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 45205952
N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 46954018
N'-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 46954082
N-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine
CID 46992741
2-N,2-N,2-trimethyl-1-N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]propane-1,2-diamine
CID 47610538
N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]propan-1-amine
CID 51093339
N-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-pyrazol-1-ylethanamine
CID 53533780
1-(4-methylpyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]propan-2-amine
CID 53570951
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylpyrazol-1-yl)propan-2-amine
CID 53571705
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 53616421
4-[2-[2-[(3,5-Dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethyl]pyridine
CID 53617486
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1-(pyridin-3-ylmethyl)piperidin-4-amine
CID 56718132

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-2-amine?
The IUPAC name of 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-2-amine (CID 66399078) is 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-2-amine?
The canonical SMILES for 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-2-amine is CCC(N)Cc1ccn(Cc2ccn(C(C)CC)n2)c1.
What is the InChIKey of 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-2-amine?
The InChIKey is WATRYQRDKIQCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4/c1-4-13(3)20-9-7-16(18-20)12-19-8-6-14(11-19)10-15(17)5-2/h6-9,11,13,15H,4-5,10,12,17H2,1-3H3.
What are the key properties of 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-2-amine?
1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-2-amine has a molecular weight of 274.41 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-2-amine is sourced from PubChem (CID 66399078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).