2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid

C18H29N3O3 — CID 154840516

IUPAC2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C18H29N3O3/c1-12(2)10-21-14(4)16(13(3)19-21)9-17(22)20-7-5-6-15(11-20)8-18(23)24/h12,15H,5-11H2,1-4H3,(H,23,24)
InChIKeyQAAMLOCWXUBOGI-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.41
Rot. Bonds6

About 2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid

2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid (PubChem CID 154840516) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid
PubChem CID154840516
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C18H29N3O3/c1-12(2)10-21-14(4)16(13(3)19-21)9-17(22)20-7-5-6-15(11-20)8-18(23)24/h12,15H,5-11H2,1-4H3,(H,23,24)
InChIKeyQAAMLOCWXUBOGI-UHFFFAOYSA-N
XLogP2.41
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 126804105
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 134061745
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736411
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124687726
(2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 125153148
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 119519183
3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid
CID 120536688
1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 47049895
1-[4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021675
1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 119468227
1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 96513019
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 134012929

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid (CID 154840516) is 2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid is Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid?
The InChIKey is QAAMLOCWXUBOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-12(2)10-21-14(4)16(13(3)19-21)9-17(22)20-7-5-6-15(11-20)8-18(23)24/h12,15H,5-11H2,1-4H3,(H,23,24).
What are the key properties of 2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid?
2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid has a molecular weight of 335.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 154840516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).