1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid

C24H27N3O2 — CID 122040766

IUPAC1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(-c2nn(Cc3ccccc3)cc2CN2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C24H27N3O2/c1-18-7-5-10-20(13-18)23-22(16-26-12-6-11-21(15-26)24(28)29)17-27(25-23)14-19-8-3-2-4-9-19/h2-5,7-10,13,17,21H,6,11-12,14-16H2,1H3,(H,28,29)
InChIKeyZLLGSBOJTROLMY-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.20
Rot. Bonds6

About 1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid

1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 122040766) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
PubChem CID122040766
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(-c2nn(Cc3ccccc3)cc2CN2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C24H27N3O2/c1-18-7-5-10-20(13-18)23-22(16-26-12-6-11-21(15-26)24(28)29)17-27(25-23)14-19-8-3-2-4-9-19/h2-5,7-10,13,17,21H,6,11-12,14-16H2,1H3,(H,28,29)
InChIKeyZLLGSBOJTROLMY-UHFFFAOYSA-N
XLogP4.20
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 42384150
1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 24904650
1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122040617
methyl 2-[[1-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carbonyl]amino]acetate
CID 134803746
(3R)-1-[(3R)-1-benzylpiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124778099
1-(1-benzylpiperidin-3-yl)-2-methylpropan-1-one
CID 82384810
1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid
CID 122046896
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
1-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl]piperidine-3-carboxamide
CID 112796807
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 119904127
1-benzylpiperidine-3-carbonyl chloride
CID 22006205
1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one
CID 83982657

Frequently Asked Questions

What is the IUPAC name of 1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid (CID 122040766) is 1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid is Cc1cccc(-c2nn(Cc3ccccc3)cc2CN2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is ZLLGSBOJTROLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-18-7-5-10-20(13-18)23-22(16-26-12-6-11-21(15-26)24(28)29)17-27(25-23)14-19-8-3-2-4-9-19/h2-5,7-10,13,17,21H,6,11-12,14-16H2,1H3,(H,28,29).
What are the key properties of 1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 389.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122040766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).