2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid

C12H18N2O3 — CID 103005136

IUPAC2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid
SMILESCC1OCCC1(CCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-9-12(11(15)16,5-6-17-9)4-3-10-7-13-14(2)8-10/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyLXQYKGJLIWDODB-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.23
Rot. Bonds4

About 2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid

2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid (PubChem CID 103005136) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid
PubChem CID103005136
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid
SMILESCC1OCCC1(CCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-9-12(11(15)16,5-6-17-9)4-3-10-7-13-14(2)8-10/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyLXQYKGJLIWDODB-UHFFFAOYSA-N
XLogP1.23
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(2-pyridin-3-ylethyl)oxolane-3-carboxylic acid
CID 114533869
N-[[2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolan-3-yl]methyl]cyclopropanamine
CID 103014853
1-[2-(1-methylpyrazol-4-yl)ethyl]cyclooctane-1-carboxylic acid
CID 103017652
N-[[2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolan-3-yl]methyl]propan-1-amine
CID 103014849
[2-methyl-3-[(1-methylpyrazol-4-yl)methyl]oxolan-3-yl]methanamine
CID 114534040
1-[2-(1-methylpyrazol-4-yl)ethyl]cyclopentan-1-ol
CID 103005734
4-[2-(1-methylpyrazol-4-yl)ethyl]oxan-4-amine
CID 103007085
3-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]cyclopentan-1-ol
CID 103006291
2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 103017647
4-[2-(1-methylpyrazol-4-yl)ethyl]morpholine-3-carboxylic acid
CID 103004849
1-[1-[2-(1-methylpyrazol-4-yl)ethyl]cyclopropyl]ethanol
CID 106798118
2-methyl-N-[[2-methyl-3-[(1-methylpyrazol-4-yl)methyl]oxolan-3-yl]methyl]propan-2-amine
CID 114535006

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid?
The IUPAC name of 2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid (CID 103005136) is 2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid?
The canonical SMILES for 2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid is CC1OCCC1(CCc1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid?
The InChIKey is LXQYKGJLIWDODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9-12(11(15)16,5-6-17-9)4-3-10-7-13-14(2)8-10/h7-9H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid?
2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 103005136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).