1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one

C12H20N4O — CID 112630745

IUPAC1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCC(N)C1CCN(C(=O)CCn2cccn2)C1
InChIInChI=1S/C12H20N4O/c1-10(13)11-3-7-15(9-11)12(17)4-8-16-6-2-5-14-16/h2,5-6,10-11H,3-4,7-9,13H2,1H3
InChIKeyKPSXQAHBCGHGPB-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.47
Rot. Bonds4

About 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 112630745) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID112630745
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCC(N)C1CCN(C(=O)CCn2cccn2)C1
InChIInChI=1S/C12H20N4O/c1-10(13)11-3-7-15(9-11)12(17)4-8-16-6-2-5-14-16/h2,5-6,10-11H,3-4,7-9,13H2,1H3
InChIKeyKPSXQAHBCGHGPB-UHFFFAOYSA-N
XLogP0.47
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride
CID 119410423
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 112630605
1-(4-propanoylpiperazin-1-yl)-3-pyrazol-1-ylpropan-1-one
CID 71934218
1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one
CID 176931568
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one
CID 103975895
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 111434248
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 112630744
(2R,5S)-5-[1-(3-pyrazol-1-ylpropanoyl)piperidin-4-yl]oxolane-2-carboxylic acid
CID 154788478
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride
CID 120658799
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 166203322
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 81487187
1-[2-(1-aminoethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone
CID 81483915

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 112630745) is 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one is CC(N)C1CCN(C(=O)CCn2cccn2)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is KPSXQAHBCGHGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-10(13)11-3-7-15(9-11)12(17)4-8-16-6-2-5-14-16/h2,5-6,10-11H,3-4,7-9,13H2,1H3.
What are the key properties of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 236.32 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 112630745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).