[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone

C17H22N4O — CID 124689004

IUPAC[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
SMILESC[C@@H](N)[C@H]1CCCN(C(=O)c2cccc(-n3cccn3)c2)C1
InChIInChI=1S/C17H22N4O/c1-13(18)15-6-3-9-20(12-15)17(22)14-5-2-7-16(11-14)21-10-4-8-19-21/h2,4-5,7-8,10-11,13,15H,3,6,9,12,18H2,1H3/t13-,15+/m1/s1
InChIKeyKJXWITPHSZAQNF-HIFRSBDPSA-N
MW298.39 g/mol
LogP2.07
Rot. Bonds3

About [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone

[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone (PubChem CID 124689004) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
PubChem CID124689004
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
SMILESC[C@@H](N)[C@H]1CCCN(C(=O)c2cccc(-n3cccn3)c2)C1
InChIInChI=1S/C17H22N4O/c1-13(18)15-6-3-9-20(12-15)17(22)14-5-2-7-16(11-14)21-10-4-8-19-21/h2,4-5,7-8,10-11,13,15H,3,6,9,12,18H2,1H3/t13-,15+/m1/s1
InChIKeyKJXWITPHSZAQNF-HIFRSBDPSA-N
XLogP2.07
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
CID 124592426
3-[3-(1-aminoethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119595557
(3R)-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 124576728
[3-(1-aminoethyl)piperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;dihydrochloride
CID 119594758
1-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 119594404
(3R)-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 129350524
1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 126768644
2-[5-[(3R)-1-(3-pyrazol-1-ylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126454332
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
CID 124690900
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 125135425
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 124686638
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 103793684

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone (CID 124689004) is [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone is C[C@@H](N)[C@H]1CCCN(C(=O)c2cccc(-n3cccn3)c2)C1.
What is the InChIKey of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone?
The InChIKey is KJXWITPHSZAQNF-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13(18)15-6-3-9-20(12-15)17(22)14-5-2-7-16(11-14)21-10-4-8-19-21/h2,4-5,7-8,10-11,13,15H,3,6,9,12,18H2,1H3/t13-,15+/m1/s1.
What are the key properties of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone?
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone has a molecular weight of 298.39 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 124689004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).