(3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid

C12H18N2O3 — CID 90409307

IUPAC(3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid
SMILESCC(C)n1nccc1[C@H]1COCC[C@H]1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-8(2)14-11(3-5-13-14)10-7-17-6-4-9(10)12(15)16/h3,5,8-10H,4,6-7H2,1-2H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyNAHXRKDHTODMIN-ZJUUUORDSA-N
MW238.29 g/mol
LogP1.67
Rot. Bonds3

About (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid

(3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid (PubChem CID 90409307) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid
PubChem CID90409307
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid
SMILESCC(C)n1nccc1[C@H]1COCC[C@H]1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-8(2)14-11(3-5-13-14)10-7-17-6-4-9(10)12(15)16/h3,5,8-10H,4,6-7H2,1-2H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyNAHXRKDHTODMIN-ZJUUUORDSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid?
The IUPAC name of (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid (CID 90409307) is (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid?
The canonical SMILES for (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid is CC(C)n1nccc1[C@H]1COCC[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid?
The InChIKey is NAHXRKDHTODMIN-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(2)14-11(3-5-13-14)10-7-17-6-4-9(10)12(15)16/h3,5,8-10H,4,6-7H2,1-2H3,(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid?
(3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 90409307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).