[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone

C25H29N3O3 — CID 167890521

IUPAC[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone
SMILESCc1cccc(-n2cc(O)c(C(=O)N3CCC(CO)(Cc4ccccc4)CC3)n2)c1C
InChIInChI=1S/C25H29N3O3/c1-18-7-6-10-21(19(18)2)28-16-22(30)23(26-28)24(31)27-13-11-25(17-29,12-14-27)15-20-8-4-3-5-9-20/h3-10,16,29-30H,11-15,17H2,1-2H3
InChIKeyCTFSXFROGXPWAO-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.65
Rot. Bonds5

About [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone

[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone (PubChem CID 167890521) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone
PubChem CID167890521
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone
SMILESCc1cccc(-n2cc(O)c(C(=O)N3CCC(CO)(Cc4ccccc4)CC3)n2)c1C
InChIInChI=1S/C25H29N3O3/c1-18-7-6-10-21(19(18)2)28-16-22(30)23(26-28)24(31)27-13-11-25(17-29,12-14-27)15-20-8-4-3-5-9-20/h3-10,16,29-30H,11-15,17H2,1-2H3
InChIKeyCTFSXFROGXPWAO-UHFFFAOYSA-N
XLogP3.65
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone with MolForge

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Related Compounds

[1-(2-ethylphenyl)-4-hydroxypyrazol-3-yl]-piperidin-1-ylmethanone
CID 118741514
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 3942601
(4-benzyl-1-methylpiperidin-4-yl)methanol;hydrochloride
CID 169435400
[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone
CID 25371442
1-(2-bromophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43133856
(4-hydroxy-1-phenylpyrazol-3-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542663
1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 83821716
[4-(hydroxymethyl)-4-[(2-methylphenyl)methyl]piperidin-1-yl]-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methanone
CID 20664668
[1-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-phenylmethanone
CID 26080815
[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 139012650
[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111912334

Frequently Asked Questions

What is the IUPAC name of [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone?
The IUPAC name of [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone (CID 167890521) is [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone.
What is the SMILES notation for [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone?
The canonical SMILES for [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone is Cc1cccc(-n2cc(O)c(C(=O)N3CCC(CO)(Cc4ccccc4)CC3)n2)c1C.
What is the InChIKey of [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone?
The InChIKey is CTFSXFROGXPWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18-7-6-10-21(19(18)2)28-16-22(30)23(26-28)24(31)27-13-11-25(17-29,12-14-27)15-20-8-4-3-5-9-20/h3-10,16,29-30H,11-15,17H2,1-2H3.
What are the key properties of [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone?
[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone has a molecular weight of 419.53 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(2,3-dimethylphenyl)-4-hydroxypyrazol-3-yl]methanone is sourced from PubChem (CID 167890521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).