5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid

C12H16N2O3 — CID 175666826

IUPAC5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)n(C2CCCOC2)n1
InChIInChI=1S/C12H16N2O3/c15-12(16)10-6-11(8-3-4-8)14(13-10)9-2-1-5-17-7-9/h6,8-9H,1-5,7H2,(H,15,16)
InChIKeyWOTMGCWITCYLOC-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.81
Rot. Bonds3

About 5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid

5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid (PubChem CID 175666826) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid
PubChem CID175666826
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)n(C2CCCOC2)n1
InChIInChI=1S/C12H16N2O3/c15-12(16)10-6-11(8-3-4-8)14(13-10)9-2-1-5-17-7-9/h6,8-9H,1-5,7H2,(H,15,16)
InChIKeyWOTMGCWITCYLOC-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid (CID 175666826) is 5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid is O=C(O)c1cc(C2CC2)n(C2CCCOC2)n1.
What is the InChIKey of 5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid?
The InChIKey is WOTMGCWITCYLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c15-12(16)10-6-11(8-3-4-8)14(13-10)9-2-1-5-17-7-9/h6,8-9H,1-5,7H2,(H,15,16).
What are the key properties of 5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid?
5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(oxan-3-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 175666826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).