(3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride

C23H27ClN4O2 — CID 119377328

IUPAC(3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCCC(N)C2)cc1.Cl
InChIInChI=1S/C23H26N4O2.ClH/c1-29-20-11-9-18(10-12-20)22-21(23(28)26-13-5-8-19(24)15-26)16-27(25-22)14-17-6-3-2-4-7-17;/h2-4,6-7,9-12,16,19H,5,8,13-15,24H2,1H3;1H
InChIKeyDTJLTNBYFPTILV-UHFFFAOYSA-N
MW426.95 g/mol
LogP3.59
Rot. Bonds5

About (3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride

(3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride (PubChem CID 119377328) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
PubChem CID119377328
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name(3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCCC(N)C2)cc1.Cl
InChIInChI=1S/C23H26N4O2.ClH/c1-29-20-11-9-18(10-12-20)22-21(23(28)26-13-5-8-19(24)15-26)16-27(25-22)14-17-6-3-2-4-7-17;/h2-4,6-7,9-12,16,19H,5,8,13-15,24H2,1H3;1H
InChIKeyDTJLTNBYFPTILV-UHFFFAOYSA-N
XLogP3.59
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400241
[(3R)-3-aminopyrrolidin-1-yl]-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]methanone
CID 119410389
(4-aminopiperidin-1-yl)-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119374601
ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 42916406
[3-(aminomethyl)pyrrolidin-1-yl]-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]methanone
CID 119484360
1-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 134061676
(1-benzyl-3-phenylpyrazol-4-yl)-(2-methylmorpholin-4-yl)methanone
CID 24575611
(1-benzyl-3-phenylpyrazol-4-yl)-(3-methylpiperazin-1-yl)methanone
CID 119576322
(3-aminopiperidin-1-yl)-(2-methoxyphenyl)methanone;hydrochloride
CID 119381351
(3-aminopiperidin-1-yl)-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]methanone;hydrochloride
CID 119378655
1-benzyl-3-(4-methoxyphenyl)-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119449675
1-benzyl-3-(4-methoxyphenyl)-N-piperidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119424422

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of (3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride (CID 119377328) is (3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for (3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride is COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCCC(N)C2)cc1.Cl.
What is the InChIKey of (3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride?
The InChIKey is DTJLTNBYFPTILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.ClH/c1-29-20-11-9-18(10-12-20)22-21(23(28)26-13-5-8-19(24)15-26)16-27(25-22)14-17-6-3-2-4-7-17;/h2-4,6-7,9-12,16,19H,5,8,13-15,24H2,1H3;1H.
What are the key properties of (3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride?
(3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride has a molecular weight of 426.95 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119377328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).