3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylic acid

C9H12N2O3 — CID 84666780

IUPAC3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(OCC2CC2)cc1C(=O)O
InChIInChI=1S/C9H12N2O3/c1-11-7(9(12)13)4-8(10-11)14-5-6-2-3-6/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyCISWBNBFBODCEM-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.91
Rot. Bonds4

About 3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylic acid

3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylic acid (PubChem CID 84666780) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylic acid
PubChem CID84666780
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(OCC2CC2)cc1C(=O)O
InChIInChI=1S/C9H12N2O3/c1-11-7(9(12)13)4-8(10-11)14-5-6-2-3-6/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyCISWBNBFBODCEM-UHFFFAOYSA-N
XLogP0.91
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylic acid (CID 84666780) is 3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylic acid is Cn1nc(OCC2CC2)cc1C(=O)O.
What is the InChIKey of 3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is CISWBNBFBODCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-11-7(9(12)13)4-8(10-11)14-5-6-2-3-6/h4,6H,2-3,5H2,1H3,(H,12,13).
What are the key properties of 3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylic acid?
3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 84666780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).