[3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride

C17H23ClN4O — CID 119395429

IUPAC[3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2cn[nH]c2-c2ccccc2)C1.Cl
InChIInChI=1S/C17H22N4O.ClH/c1-18-10-13-6-5-9-21(12-13)17(22)15-11-19-20-16(15)14-7-3-2-4-8-14;/h2-4,7-8,11,13,18H,5-6,9-10,12H2,1H3,(H,19,20);1H
InChIKeyPXJIHBXDWFUCLD-UHFFFAOYSA-N
MW334.85 g/mol
LogP2.57
Rot. Bonds4

About [3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride

[3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride (PubChem CID 119395429) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is [3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride
PubChem CID119395429
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name[3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2cn[nH]c2-c2ccccc2)C1.Cl
InChIInChI=1S/C17H22N4O.ClH/c1-18-10-13-6-5-9-21(12-13)17(22)15-11-19-20-16(15)14-7-3-2-4-8-14;/h2-4,7-8,11,13,18H,5-6,9-10,12H2,1H3,(H,19,20);1H
InChIKeyPXJIHBXDWFUCLD-UHFFFAOYSA-N
XLogP2.57
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 51964813
2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
CID 61403916
[3-(methylaminomethyl)piperidin-1-yl]-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone;hydrochloride
CID 119399001
[3-(methylaminomethyl)piperidin-1-yl]-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone
CID 119399002
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 124690594
(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398900
[3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone
CID 107024092
3-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124689327
(3-aminopiperidin-1-yl)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
CID 119378470
[(3R)-3-(methylaminomethyl)piperidin-1-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone
CID 124684688
[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 95282732
(2-anilinophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395281

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride?
The IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride (CID 119395429) is [3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride?
The canonical SMILES for [3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride is CNCC1CCCN(C(=O)c2cn[nH]c2-c2ccccc2)C1.Cl.
What is the InChIKey of [3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride?
The InChIKey is PXJIHBXDWFUCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.ClH/c1-18-10-13-6-5-9-21(12-13)17(22)15-11-19-20-16(15)14-7-3-2-4-8-14;/h2-4,7-8,11,13,18H,5-6,9-10,12H2,1H3,(H,19,20);1H.
What are the key properties of [3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride?
[3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride has a molecular weight of 334.85 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride is sourced from PubChem (CID 119395429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).