5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid

C9H12N2O3 — CID 82399785

IUPAC5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1C1CCOCC1
InChIInChI=1S/C9H12N2O3/c12-9(13)7-5-10-11-8(7)6-1-3-14-4-2-6/h5-6H,1-4H2,(H,10,11)(H,12,13)
InChIKeyKMGYWPHMYWUKEB-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.00
Rot. Bonds2

About 5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid

5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid (PubChem CID 82399785) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid
PubChem CID82399785
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1C1CCOCC1
InChIInChI=1S/C9H12N2O3/c12-9(13)7-5-10-11-8(7)6-1-3-14-4-2-6/h5-6H,1-4H2,(H,10,11)(H,12,13)
InChIKeyKMGYWPHMYWUKEB-UHFFFAOYSA-N
XLogP1.00
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid (CID 82399785) is 5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1C1CCOCC1.
What is the InChIKey of 5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is KMGYWPHMYWUKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c12-9(13)7-5-10-11-8(7)6-1-3-14-4-2-6/h5-6H,1-4H2,(H,10,11)(H,12,13).
What are the key properties of 5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid?
5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 82399785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).