[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride

C18H24ClFN4O2 — CID 119595810

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride
SMILESCc1cc(F)ccc1-n1cc(O)c(C(=O)N2CCCC(C(C)N)C2)n1.Cl
InChIInChI=1S/C18H23FN4O2.ClH/c1-11-8-14(19)5-6-15(11)23-10-16(24)17(21-23)18(25)22-7-3-4-13(9-22)12(2)20;/h5-6,8,10,12-13,24H,3-4,7,9,20H2,1-2H3;1H
InChIKeyJSCMZTJQYPNUCA-UHFFFAOYSA-N
MW382.87 g/mol
LogP2.65
Rot. Bonds3

About [3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride (PubChem CID 119595810) has the molecular formula C18H24ClFN4O2 and a molecular weight of 382.87 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride
PubChem CID119595810
Molecular FormulaC18H24ClFN4O2
Molecular Weight382.87 g/mol
Exact Mass382.16
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride
SMILESCc1cc(F)ccc1-n1cc(O)c(C(=O)N2CCCC(C(C)N)C2)n1.Cl
InChIInChI=1S/C18H23FN4O2.ClH/c1-11-8-14(19)5-6-15(11)23-10-16(24)17(21-23)18(25)22-7-3-4-13(9-22)12(2)20;/h5-6,8,10,12-13,24H,3-4,7,9,20H2,1-2H3;1H
InChIKeyJSCMZTJQYPNUCA-UHFFFAOYSA-N
XLogP2.65
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride with MolForge

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Related Compounds

(3-aminopiperidin-1-yl)-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride
CID 119380664
[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492285
[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111912334
[3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119596854
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 95357618
[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545926
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride
CID 119593617
N-(3-aminobutyl)-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide
CID 119498479
N-(3-amino-4-methylpentyl)-1-(4-fluoro-2-methylphenyl)-4-hydroxy-N-methylpyrazole-3-carboxamide
CID 119660352
[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone
CID 166342227
[3-(1-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 119593124
[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 111969897

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride (CID 119595810) is [3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride is Cc1cc(F)ccc1-n1cc(O)c(C(=O)N2CCCC(C(C)N)C2)n1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride?
The InChIKey is JSCMZTJQYPNUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2.ClH/c1-11-8-14(19)5-6-15(11)23-10-16(24)17(21-23)18(25)22-7-3-4-13(9-22)12(2)20;/h5-6,8,10,12-13,24H,3-4,7,9,20H2,1-2H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride has a molecular weight of 382.87 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119595810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).