4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid

C12H18N2O3 — CID 71227282

IUPAC4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(C2CCCCO2)c1C
InChIInChI=1S/C12H18N2O3/c1-3-9-8(2)14(13-11(9)12(15)16)10-6-4-5-7-17-10/h10H,3-7H2,1-2H3,(H,15,16)
InChIKeyIIXGBEPMFCAKDE-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.15
Rot. Bonds3

About 4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid

4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid (PubChem CID 71227282) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid
PubChem CID71227282
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(C2CCCCO2)c1C
InChIInChI=1S/C12H18N2O3/c1-3-9-8(2)14(13-11(9)12(15)16)10-6-4-5-7-17-10/h10H,3-7H2,1-2H3,(H,15,16)
InChIKeyIIXGBEPMFCAKDE-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid (CID 71227282) is 4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid is CCc1c(C(=O)O)nn(C2CCCCO2)c1C.
What is the InChIKey of 4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid?
The InChIKey is IIXGBEPMFCAKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-9-8(2)14(13-11(9)12(15)16)10-6-4-5-7-17-10/h10H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid?
4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 71227282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).