[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone

C17H22N4O — CID 124690594

IUPAC[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
SMILESC[C@H](N)[C@H]1CCCN(C(=O)c2cn[nH]c2-c2ccccc2)C1
InChIInChI=1S/C17H22N4O/c1-12(18)14-8-5-9-21(11-14)17(22)15-10-19-20-16(15)13-6-3-2-4-7-13/h2-4,6-7,10,12,14H,5,8-9,11,18H2,1H3,(H,19,20)/t12-,14-/m0/s1
InChIKeyXJCGSHDBLTZMRH-JSGCOSHPSA-N
MW298.39 g/mol
LogP2.28
Rot. Bonds3

About [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone

[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone (PubChem CID 124690594) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
PubChem CID124690594
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
SMILESC[C@H](N)[C@H]1CCCN(C(=O)c2cn[nH]c2-c2ccccc2)C1
InChIInChI=1S/C17H22N4O/c1-12(18)14-8-5-9-21(11-14)17(22)15-10-19-20-16(15)13-6-3-2-4-7-13/h2-4,6-7,10,12,14H,5,8-9,11,18H2,1H3,(H,19,20)/t12-,14-/m0/s1
InChIKeyXJCGSHDBLTZMRH-JSGCOSHPSA-N
XLogP2.28
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 119593887
[3-(1-aminoethyl)piperidin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone
CID 119594584
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 79030002
[3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride
CID 119395429
3-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 119595143
[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 95282732
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone;hydrochloride
CID 119592633
[3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-5-methylpyrazol-4-yl)methanone
CID 119596149
(4-methylpiperazin-1-yl)-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 60712084
2-[2-[(3S)-1-(5-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl]acetamide
CID 97282137
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(2-benzylphenyl)methanone
CID 125135374
[3-(1-aminoethyl)piperidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 119595926

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone (CID 124690594) is [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone is C[C@H](N)[C@H]1CCCN(C(=O)c2cn[nH]c2-c2ccccc2)C1.
What is the InChIKey of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone?
The InChIKey is XJCGSHDBLTZMRH-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H22N4O/c1-12(18)14-8-5-9-21(11-14)17(22)15-10-19-20-16(15)13-6-3-2-4-7-13/h2-4,6-7,10,12,14H,5,8-9,11,18H2,1H3,(H,19,20)/t12-,14-/m0/s1.
What are the key properties of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone?
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone has a molecular weight of 298.39 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 124690594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).