2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C12H16N2O3 — CID 82870800

IUPAC2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1ccc(CC2(C(=O)O)CC3CCC2O3)n1
InChIInChI=1S/C12H16N2O3/c1-14-5-4-8(13-14)6-12(11(15)16)7-9-2-3-10(12)17-9/h4-5,9-10H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyMGVJQRLFYCSSEK-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.98
Rot. Bonds3

About 2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 82870800) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID82870800
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1ccc(CC2(C(=O)O)CC3CCC2O3)n1
InChIInChI=1S/C12H16N2O3/c1-14-5-4-8(13-14)6-12(11(15)16)7-9-2-3-10(12)17-9/h4-5,9-10H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyMGVJQRLFYCSSEK-UHFFFAOYSA-N
XLogP0.98
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146627278
[3-(2-Methylpyrazol-3-yl)-5-oxocyclohexyl] propanoate
CID 70394383
1-(7-Oxabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 64771894
1-[(1-Propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 64772759
3-[(1-Propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid
CID 64773126
4-[(1-Propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid
CID 64773303
3-[(1-Propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid
CID 64773304
1-[(1-Butan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 64783845
2-(1-Cyclohexylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone
CID 64783940
1-(7-Oxabicyclo[2.2.1]heptan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64783941
2-(1-Butan-2-ylpyrazol-3-yl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone
CID 64783942
1-[(1-Pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 64784040

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 82870800) is 2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cn1ccc(CC2(C(=O)O)CC3CCC2O3)n1.
What is the InChIKey of 2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MGVJQRLFYCSSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-14-5-4-8(13-14)6-12(11(15)16)7-9-2-3-10(12)17-9/h4-5,9-10H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 82870800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).