[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride

C22H25ClN4O2 — CID 119400241

IUPAC[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCNCC2)cc1.Cl
InChIInChI=1S/C22H24N4O2.ClH/c1-28-19-9-7-18(8-10-19)21-20(22(27)25-13-11-23-12-14-25)16-26(24-21)15-17-5-3-2-4-6-17;/h2-10,16,23H,11-15H2,1H3;1H
InChIKeyYXOAPNDNCRZUFP-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.07
Rot. Bonds5

About [1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride

[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride (PubChem CID 119400241) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is [1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
PubChem CID119400241
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCNCC2)cc1.Cl
InChIInChI=1S/C22H24N4O2.ClH/c1-28-19-9-7-18(8-10-19)21-20(22(27)25-13-11-23-12-14-25)16-26(24-21)15-17-5-3-2-4-6-17;/h2-10,16,23H,11-15H2,1H3;1H
InChIKeyYXOAPNDNCRZUFP-UHFFFAOYSA-N
XLogP3.07
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417240
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 119416124
(3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119377328
(1-benzyl-3-phenylpyrazol-4-yl)-(3-methylpiperazin-1-yl)methanone
CID 119576322
1-benzyl-3-(4-methoxyphenyl)-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119449675
[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574853
[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55849958
(4-aminopiperidin-1-yl)-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119374601
1-benzyl-3-(4-methoxyphenyl)-N-piperidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119424422
1-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 134061676
N,1-dibenzyl-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 27843936
[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone
CID 8006130

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of [1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride (CID 119400241) is [1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for [1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride is COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCNCC2)cc1.Cl.
What is the InChIKey of [1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is YXOAPNDNCRZUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.ClH/c1-28-19-9-7-18(8-10-19)21-20(22(27)25-13-11-23-12-14-25)16-26(24-21)15-17-5-3-2-4-6-17;/h2-10,16,23H,11-15H2,1H3;1H.
What are the key properties of [1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride?
[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 412.92 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 119400241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).