1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride

C19H25Cl3N4O — CID 119469723

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride
SMILESCc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1CCCCC1CN.Cl
InChIInChI=1S/C19H24Cl2N4O.ClH/c1-12-16(10-19(26)24-8-4-3-5-15(24)11-22)13(2)25(23-12)18-7-6-14(20)9-17(18)21;/h6-7,9,15H,3-5,8,10-11,22H2,1-2H3;1H
InChIKeyKCEUNKVUFBHOFF-UHFFFAOYSA-N
MW431.80 g/mol
LogP4.10
Rot. Bonds4

About 1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride

1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride (PubChem CID 119469723) has the molecular formula C19H25Cl3N4O and a molecular weight of 431.80 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride
PubChem CID119469723
Molecular FormulaC19H25Cl3N4O
Molecular Weight431.80 g/mol
Exact Mass430.11
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride
SMILESCc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1CCCCC1CN.Cl
InChIInChI=1S/C19H24Cl2N4O.ClH/c1-12-16(10-19(26)24-8-4-3-5-15(24)11-22)13(2)25(23-12)18-7-6-14(20)9-17(18)21;/h6-7,9,15H,3-5,8,10-11,22H2,1-2H3;1H
InChIKeyKCEUNKVUFBHOFF-UHFFFAOYSA-N
XLogP4.10
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.80
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-2-carboxamide
CID 112830468
1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 119468227
N-[(2S)-1-aminopropan-2-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 120506491
methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381135
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
CID 119468471
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 119466190
3-amino-N-[[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579736
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 86998087
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 55752716
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride
CID 119631788
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-piperidin-4-ylacetamide
CID 119390343
N-(3-amino-2,2-dimethylpropyl)-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
CID 119656988

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride (CID 119469723) is 1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride is Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1CCCCC1CN.Cl.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride?
The InChIKey is KCEUNKVUFBHOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N4O.ClH/c1-12-16(10-19(26)24-8-4-3-5-15(24)11-22)13(2)25(23-12)18-7-6-14(20)9-17(18)21;/h6-7,9,15H,3-5,8,10-11,22H2,1-2H3;1H.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride?
1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride has a molecular weight of 431.80 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride is sourced from PubChem (CID 119469723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).