1-methyl-3-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]pyrazole-5-carboxylic acid

C12H14N2O5 — CID 11369122

IUPAC1-methyl-3-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]pyrazole-5-carboxylic acid
SMILESC=C1CC(C)(COc2cc(C(=O)O)n(C)n2)OC1=O
InChIInChI=1S/C12H14N2O5/c1-7-5-12(2,19-11(7)17)6-18-9-4-8(10(15)16)14(3)13-9/h4H,1,5-6H2,2-3H3,(H,15,16)
InChIKeyNTIHDRDBKOUVEY-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.76
Rot. Bonds4

About 1-methyl-3-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]pyrazole-5-carboxylic acid

1-methyl-3-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]pyrazole-5-carboxylic acid (PubChem CID 11369122) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 1-methyl-3-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]pyrazole-5-carboxylic acid
PubChem CID11369122
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name1-methyl-3-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]pyrazole-5-carboxylic acid
SMILESC=C1CC(C)(COc2cc(C(=O)O)n(C)n2)OC1=O
InChIInChI=1S/C12H14N2O5/c1-7-5-12(2,19-11(7)17)6-18-9-4-8(10(15)16)14(3)13-9/h4H,1,5-6H2,2-3H3,(H,15,16)
InChIKeyNTIHDRDBKOUVEY-UHFFFAOYSA-N
XLogP0.76
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-3-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]pyrazole-5-carboxylic acid (CID 11369122) is 1-methyl-3-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]pyrazole-5-carboxylic acid is C=C1CC(C)(COc2cc(C(=O)O)n(C)n2)OC1=O.
What is the InChIKey of 1-methyl-3-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]pyrazole-5-carboxylic acid?
The InChIKey is NTIHDRDBKOUVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-7-5-12(2,19-11(7)17)6-18-9-4-8(10(15)16)14(3)13-9/h4H,1,5-6H2,2-3H3,(H,15,16).
What are the key properties of 1-methyl-3-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]pyrazole-5-carboxylic acid?
1-methyl-3-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]pyrazole-5-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]pyrazole-5-carboxylic acid is sourced from PubChem (CID 11369122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).