[3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride

C20H29ClN4O2 — CID 119596854

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride
SMILESCC(C)c1ccc(-n2cc(O)c(C(=O)N3CCCC(C(C)N)C3)n2)cc1.Cl
InChIInChI=1S/C20H28N4O2.ClH/c1-13(2)15-6-8-17(9-7-15)24-12-18(25)19(22-24)20(26)23-10-4-5-16(11-23)14(3)21;/h6-9,12-14,16,25H,4-5,10-11,21H2,1-3H3;1H
InChIKeyKTMCBOVJOOUTJC-UHFFFAOYSA-N
MW392.93 g/mol
LogP3.32
Rot. Bonds4

About [3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride (PubChem CID 119596854) has the molecular formula C20H29ClN4O2 and a molecular weight of 392.93 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride
PubChem CID119596854
Molecular FormulaC20H29ClN4O2
Molecular Weight392.93 g/mol
Exact Mass392.20
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride
SMILESCC(C)c1ccc(-n2cc(O)c(C(=O)N3CCCC(C(C)N)C3)n2)cc1.Cl
InChIInChI=1S/C20H28N4O2.ClH/c1-13(2)15-6-8-17(9-7-15)24-12-18(25)19(22-24)20(26)23-10-4-5-16(11-23)14(3)21;/h6-9,12-14,16,25H,4-5,10-11,21H2,1-3H3;1H
InChIKeyKTMCBOVJOOUTJC-UHFFFAOYSA-N
XLogP3.32
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride with MolForge

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Related Compounds

N-(2-aminoethyl)-1-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119482434
[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride
CID 119595810
[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 97321169
[3-(1-aminoethyl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119595353
[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 111969897
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124692087
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124690862
[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone;hydrochloride
CID 119592986
[3-(1-aminoethyl)piperidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 119596426
[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone
CID 155950130
[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119595333
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride (CID 119596854) is [3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride is CC(C)c1ccc(-n2cc(O)c(C(=O)N3CCCC(C(C)N)C3)n2)cc1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride?
The InChIKey is KTMCBOVJOOUTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.ClH/c1-13(2)15-6-8-17(9-7-15)24-12-18(25)19(22-24)20(26)23-10-4-5-16(11-23)14(3)21;/h6-9,12-14,16,25H,4-5,10-11,21H2,1-3H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride has a molecular weight of 392.93 g/mol, XLogP of 3.32, 4 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]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119596854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).