(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid

C12H18N2O3 — CID 124710177

IUPAC(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid
SMILESCC(C)n1nccc1[C@H]1OCCC[C@@H]1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-8(2)14-10(5-6-13-14)11-9(12(15)16)4-3-7-17-11/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,15,16)/t9-,11-/m0/s1
InChIKeySRZRWQOXSICNOC-ONGXEEELSA-N
MW238.29 g/mol
LogP2.02
Rot. Bonds3

About (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid

(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid (PubChem CID 124710177) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid
PubChem CID124710177
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid
SMILESCC(C)n1nccc1[C@H]1OCCC[C@@H]1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-8(2)14-10(5-6-13-14)11-9(12(15)16)4-3-7-17-11/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,15,16)/t9-,11-/m0/s1
InChIKeySRZRWQOXSICNOC-ONGXEEELSA-N
XLogP2.02
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methyl-1H-pyrazol-5-yl)oxan-4-one
CID 114554561
rac-(2R,3R)-2-[1-(propan-2-yl)-1H-pyrazol-5-yl]oxane-3-carboxylic acid
CID 119031181
rac-(2R,3R)-2-(1-methyl-1H-pyrazol-5-yl)oxane-3-carboxylic acid
CID 119056814
rac-(2R,3R)-2-(1-ethyl-1H-pyrazol-5-yl)oxane-3-carbaldehyde
CID 122164208
rac-(2R,3R)-2-(1-methyl-1H-pyrazol-5-yl)oxane-3-carbaldehyde
CID 122164541
[(2R,3S)-2-(1-ethyl-1H-pyrazol-5-yl)oxan-3-yl]methanol
CID 122155892
[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 128986007
(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxan-3-yl]methanone
CID 128986270
3-Hydroxy-2,2-dimethyl-3-(2-methylpyrazol-3-yl)propanoic acid
CID 89692964
2-[3-(7-Oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid
CID 170756325
1-Methyl-5-(4-methyloxan-2-yl)pyrazole
CID 174052764
5-(4-Ethyloxan-2-yl)-1-methylpyrazole
CID 174052867

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid (CID 124710177) is (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid is CC(C)n1nccc1[C@H]1OCCC[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid?
The InChIKey is SRZRWQOXSICNOC-ONGXEEELSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(2)14-10(5-6-13-14)11-9(12(15)16)4-3-7-17-11/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,15,16)/t9-,11-/m0/s1.
What are the key properties of (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid?
(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid is sourced from PubChem (CID 124710177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).