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

C18H29N3O4 — CID 119211197

IUPAC2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N(CC(=O)O)C1CCOCC1
InChIInChI=1S/C18H29N3O4/c1-12(2)10-21-14(4)16(13(3)19-21)9-17(22)20(11-18(23)24)15-5-7-25-8-6-15/h12,15H,5-11H2,1-4H3,(H,23,24)
InChIKeyGHYXBSSXVGKJQZ-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.79
Rot. Bonds7

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

2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid (PubChem CID 119211197) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid
PubChem CID119211197
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N(CC(=O)O)C1CCOCC1
InChIInChI=1S/C18H29N3O4/c1-12(2)10-21-14(4)16(13(3)19-21)9-17(22)20(11-18(23)24)15-5-7-25-8-6-15/h12,15H,5-11H2,1-4H3,(H,23,24)
InChIKeyGHYXBSSXVGKJQZ-UHFFFAOYSA-N
XLogP1.79
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 134012566
2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid
CID 62386249
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 119519183
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 126804105
(2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 125153148
4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 75429285
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 134012929
2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid
CID 154840516
1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 96513019
2-[[2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid
CID 119211323
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 134061745
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid
CID 65296103

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid (CID 119211197) is 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid is Cc1nn(CC(C)C)c(C)c1CC(=O)N(CC(=O)O)C1CCOCC1.
What is the InChIKey of 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid?
The InChIKey is GHYXBSSXVGKJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-12(2)10-21-14(4)16(13(3)19-21)9-17(22)20(11-18(23)24)15-5-7-25-8-6-15/h12,15H,5-11H2,1-4H3,(H,23,24).
What are the key properties of 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid?
2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid has a molecular weight of 351.45 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 119211197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).