1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid

C10H14N2O3 — CID 83702839

IUPAC1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid
SMILESCn1nc(C2CCOCC2)cc1C(=O)O
InChIInChI=1S/C10H14N2O3/c1-12-9(10(13)14)6-8(11-12)7-2-4-15-5-3-7/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyNIVCBAJXLAUGAC-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.01
Rot. Bonds2

About 1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid

1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid (PubChem CID 83702839) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid
PubChem CID83702839
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid
SMILESCn1nc(C2CCOCC2)cc1C(=O)O
InChIInChI=1S/C10H14N2O3/c1-12-9(10(13)14)6-8(11-12)7-2-4-15-5-3-7/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyNIVCBAJXLAUGAC-UHFFFAOYSA-N
XLogP1.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid (CID 83702839) is 1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid is Cn1nc(C2CCOCC2)cc1C(=O)O.
What is the InChIKey of 1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid?
The InChIKey is NIVCBAJXLAUGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-12-9(10(13)14)6-8(11-12)7-2-4-15-5-3-7/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of 1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid?
1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(oxan-4-yl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 83702839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).