1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid

C10H14N2O3 — CID 62386068

IUPAC1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC2CCOCC2)c1
InChIInChI=1S/C10H14N2O3/c13-10(14)9-5-11-12(7-9)6-8-1-3-15-4-2-8/h5,7-8H,1-4,6H2,(H,13,14)
InChIKeyQRZATPQSQLYCFJ-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.01
Rot. Bonds3

About 1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid

1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid (PubChem CID 62386068) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid
PubChem CID62386068
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC2CCOCC2)c1
InChIInChI=1S/C10H14N2O3/c13-10(14)9-5-11-12(7-9)6-8-1-3-15-4-2-8/h5,7-8H,1-4,6H2,(H,13,14)
InChIKeyQRZATPQSQLYCFJ-UHFFFAOYSA-N
XLogP1.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid (CID 62386068) is 1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(CC2CCOCC2)c1.
What is the InChIKey of 1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid?
The InChIKey is QRZATPQSQLYCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c13-10(14)9-5-11-12(7-9)6-8-1-3-15-4-2-8/h5,7-8H,1-4,6H2,(H,13,14).
What are the key properties of 1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid?
1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 62386068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).