[3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C28H34N4O — CID 56551223

IUPAC[3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1ccc(Cn2cc(C(=O)N3CCC(N4CCCC4)CC3)c(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C28H34N4O/c1-21-5-9-23(10-6-21)19-32-20-26(27(29-32)24-11-7-22(2)8-12-24)28(33)31-17-13-25(14-18-31)30-15-3-4-16-30/h5-12,20,25H,3-4,13-19H2,1-2H3
InChIKeyUUFLWFWJSXZQID-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.92
Rot. Bonds5

About [3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 56551223) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID56551223
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name[3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1ccc(Cn2cc(C(=O)N3CCC(N4CCCC4)CC3)c(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C28H34N4O/c1-21-5-9-23(10-6-21)19-32-20-26(27(29-32)24-11-7-22(2)8-12-24)28(33)31-17-13-25(14-18-31)30-15-3-4-16-30/h5-12,20,25H,3-4,13-19H2,1-2H3
InChIKeyUUFLWFWJSXZQID-UHFFFAOYSA-N
XLogP4.92
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-[3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone
CID 146146240
1-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 134061676
[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55849958
[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone
CID 8006130
[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574853
ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 42916406
[(3R)-3-aminopyrrolidin-1-yl]-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]methanone
CID 119410389
[2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 46389328
2-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 33300296
[3-(aminomethyl)pyrrolidin-1-yl]-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]methanone
CID 119484360
(3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119377328
[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400241

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 56551223) is [3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Cc1ccc(Cn2cc(C(=O)N3CCC(N4CCCC4)CC3)c(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is UUFLWFWJSXZQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O/c1-21-5-9-23(10-6-21)19-32-20-26(27(29-32)24-11-7-22(2)8-12-24)28(33)31-17-13-25(14-18-31)30-15-3-4-16-30/h5-12,20,25H,3-4,13-19H2,1-2H3.
What are the key properties of [3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 442.61 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 56551223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).