3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one

C17H22N4O — CID 120613233

IUPAC3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCCCC1c1cn[nH]c1
InChIInChI=1S/C17H22N4O/c18-15-6-2-1-5-13(15)8-9-17(22)21-10-4-3-7-16(21)14-11-19-20-12-14/h1-2,5-6,11-12,16H,3-4,7-10,18H2,(H,19,20)
InChIKeyRLLFYGMFUAWHOF-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.68
Rot. Bonds4

About 3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one

3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one (PubChem CID 120613233) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one
PubChem CID120613233
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCCCC1c1cn[nH]c1
InChIInChI=1S/C17H22N4O/c18-15-6-2-1-5-13(15)8-9-17(22)21-10-4-3-7-16(21)14-11-19-20-12-14/h1-2,5-6,11-12,16H,3-4,7-10,18H2,(H,19,20)
InChIKeyRLLFYGMFUAWHOF-UHFFFAOYSA-N
XLogP2.68
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one
CID 120609446
3-amino-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one
CID 119888402
3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120613570
3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one
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3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 120613264
2-(1-hydroxycyclohexyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone
CID 111538701
4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120597000
3-(2-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)propan-1-one
CID 54885747
3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 120612623
3-amino-2-methyl-3-phenyl-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one
CID 119888376
N-[[1-[3-(2-aminophenyl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 120609023
3-(2-fluorophenyl)-1-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124950069

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one (CID 120613233) is 3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one is Nc1ccccc1CCC(=O)N1CCCCC1c1cn[nH]c1.
What is the InChIKey of 3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one?
The InChIKey is RLLFYGMFUAWHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c18-15-6-2-1-5-13(15)8-9-17(22)21-10-4-3-7-16(21)14-11-19-20-12-14/h1-2,5-6,11-12,16H,3-4,7-10,18H2,(H,19,20).
What are the key properties of 3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one?
3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one has a molecular weight of 298.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 120613233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).