1,5-dimethyl-4-[[4-[2-(oxolan-2-yl)benzimidazol-1-yl]piperidin-1-yl]methyl]-2-phenylpyrazol-3-one

C28H33N5O2 — CID 45173188

IUPAC1,5-dimethyl-4-[[4-[2-(oxolan-2-yl)benzimidazol-1-yl]piperidin-1-yl]methyl]-2-phenylpyrazol-3-one
SMILESCc1c(CN2CCC(n3c(C4CCCO4)nc4ccccc43)CC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H33N5O2/c1-20-23(28(34)33(30(20)2)22-9-4-3-5-10-22)19-31-16-14-21(15-17-31)32-25-12-7-6-11-24(25)29-27(32)26-13-8-18-35-26/h3-7,9-12,21,26H,8,13-19H2,1-2H3
InChIKeyDOMOLZVJZRRSQH-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.52
Rot. Bonds5

About 1,5-dimethyl-4-[[4-[2-(oxolan-2-yl)benzimidazol-1-yl]piperidin-1-yl]methyl]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[[4-[2-(oxolan-2-yl)benzimidazol-1-yl]piperidin-1-yl]methyl]-2-phenylpyrazol-3-one (PubChem CID 45173188) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[4-[2-(oxolan-2-yl)benzimidazol-1-yl]piperidin-1-yl]methyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[[4-[2-(oxolan-2-yl)benzimidazol-1-yl]piperidin-1-yl]methyl]-2-phenylpyrazol-3-one
PubChem CID45173188
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name1,5-dimethyl-4-[[4-[2-(oxolan-2-yl)benzimidazol-1-yl]piperidin-1-yl]methyl]-2-phenylpyrazol-3-one
SMILESCc1c(CN2CCC(n3c(C4CCCO4)nc4ccccc43)CC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H33N5O2/c1-20-23(28(34)33(30(20)2)22-9-4-3-5-10-22)19-31-16-14-21(15-17-31)32-25-12-7-6-11-24(25)29-27(32)26-13-8-18-35-26/h3-7,9-12,21,26H,8,13-19H2,1-2H3
InChIKeyDOMOLZVJZRRSQH-UHFFFAOYSA-N
XLogP4.52
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500
4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 50963780
2-[(3S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95709411
1,5-dimethyl-4-[[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]-2-phenylpyrazol-3-one
CID 74243894
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-(oxolan-2-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone
CID 45240203
1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one
CID 99934368
1,5-dimethyl-4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-phenylpyrazol-3-one
CID 743351
1,5-dimethyl-4-[[(2R)-2-(4-methylpentyl)morpholin-4-yl]methyl]-2-phenylpyrazol-3-one
CID 28732080
[1-(4-chlorophenyl)cyclopropyl]-[4-[2-[(2S)-oxolan-2-yl]benzimidazol-1-yl]piperidin-1-yl]methanone
CID 26341021
1-(1-benzylpiperidin-4-yl)-2-methylbenzimidazole
CID 21193036
4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23962263
4-[[3-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 22022848

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[4-[2-(oxolan-2-yl)benzimidazol-1-yl]piperidin-1-yl]methyl]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[4-[2-(oxolan-2-yl)benzimidazol-1-yl]piperidin-1-yl]methyl]-2-phenylpyrazol-3-one (CID 45173188) is 1,5-dimethyl-4-[[4-[2-(oxolan-2-yl)benzimidazol-1-yl]piperidin-1-yl]methyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[4-[2-(oxolan-2-yl)benzimidazol-1-yl]piperidin-1-yl]methyl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[4-[2-(oxolan-2-yl)benzimidazol-1-yl]piperidin-1-yl]methyl]-2-phenylpyrazol-3-one is Cc1c(CN2CCC(n3c(C4CCCO4)nc4ccccc43)CC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[4-[2-(oxolan-2-yl)benzimidazol-1-yl]piperidin-1-yl]methyl]-2-phenylpyrazol-3-one?
The InChIKey is DOMOLZVJZRRSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-20-23(28(34)33(30(20)2)22-9-4-3-5-10-22)19-31-16-14-21(15-17-31)32-25-12-7-6-11-24(25)29-27(32)26-13-8-18-35-26/h3-7,9-12,21,26H,8,13-19H2,1-2H3.
What are the key properties of 1,5-dimethyl-4-[[4-[2-(oxolan-2-yl)benzimidazol-1-yl]piperidin-1-yl]methyl]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[4-[2-(oxolan-2-yl)benzimidazol-1-yl]piperidin-1-yl]methyl]-2-phenylpyrazol-3-one has a molecular weight of 471.61 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[4-[2-(oxolan-2-yl)benzimidazol-1-yl]piperidin-1-yl]methyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 45173188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).