[4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride

C22H33ClN4O2 — CID 119647294

IUPAC[4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2nn(-c3ccccc3)cc2OCC(C)C)CC1.Cl
InChIInChI=1S/C22H32N4O2.ClH/c1-4-23-14-18-10-12-25(13-11-18)22(27)21-20(28-16-17(2)3)15-26(24-21)19-8-6-5-7-9-19;/h5-9,15,17-18,23H,4,10-14,16H2,1-3H3;1H
InChIKeyMWDGYRLJZSJYFD-UHFFFAOYSA-N
MW420.99 g/mol
LogP3.79
Rot. Bonds8

About [4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride

[4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride (PubChem CID 119647294) has the molecular formula C22H33ClN4O2 and a molecular weight of 420.99 g/mol. Its IUPAC name is [4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride
PubChem CID119647294
Molecular FormulaC22H33ClN4O2
Molecular Weight420.99 g/mol
Exact Mass420.23
IUPAC Name[4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2nn(-c3ccccc3)cc2OCC(C)C)CC1.Cl
InChIInChI=1S/C22H32N4O2.ClH/c1-4-23-14-18-10-12-25(13-11-18)22(27)21-20(28-16-17(2)3)15-26(24-21)19-8-6-5-7-9-19;/h5-9,15,17-18,23H,4,10-14,16H2,1-3H3;1H
InChIKeyMWDGYRLJZSJYFD-UHFFFAOYSA-N
XLogP3.79
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone
CID 119492158
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone
CID 119638258
(4-ethoxy-1-phenylpyrazol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429819
5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 122118295
(3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120978923
N-[2-(ethylaminomethyl)phenyl]-4-(2-methylpropoxy)-1-phenylpyrazole-3-carboxamide
CID 119440303
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride
CID 120809106
4-(2-methylpropoxy)-1-phenyl-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
CID 119453024
(4-hydroxy-1-phenylpyrazol-3-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542663
N-[2-(aminomethyl)cyclopentyl]-4-(2-methylpropoxy)-1-phenylpyrazole-3-carboxamide
CID 119604031
N-[3-(aminomethyl)pentan-3-yl]-4-(2-methylpropoxy)-1-phenylpyrazole-3-carboxamide
CID 119571155
(3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 99638837

Frequently Asked Questions

What is the IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride?
The IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride (CID 119647294) is [4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride?
The canonical SMILES for [4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride is CCNCC1CCN(C(=O)c2nn(-c3ccccc3)cc2OCC(C)C)CC1.Cl.
What is the InChIKey of [4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride?
The InChIKey is MWDGYRLJZSJYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.ClH/c1-4-23-14-18-10-12-25(13-11-18)22(27)21-20(28-16-17(2)3)15-26(24-21)19-8-6-5-7-9-19;/h5-9,15,17-18,23H,4,10-14,16H2,1-3H3;1H.
What are the key properties of [4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride?
[4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride has a molecular weight of 420.99 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119647294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).