1-methyl-3-phenylmethoxypyrazole-4-carboxylic acid

C12H12N2O3 — CID 22175138

IUPAC1-methyl-3-phenylmethoxypyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(OCc2ccccc2)n1
InChIInChI=1S/C12H12N2O3/c1-14-7-10(12(15)16)11(13-14)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16)
InChIKeyABQJUFVNUCZVDM-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.70
Rot. Bonds4

About 1-methyl-3-phenylmethoxypyrazole-4-carboxylic acid

1-methyl-3-phenylmethoxypyrazole-4-carboxylic acid (PubChem CID 22175138) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-methyl-3-phenylmethoxypyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-phenylmethoxypyrazole-4-carboxylic acid
PubChem CID22175138
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name1-methyl-3-phenylmethoxypyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(OCc2ccccc2)n1
InChIInChI=1S/C12H12N2O3/c1-14-7-10(12(15)16)11(13-14)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16)
InChIKeyABQJUFVNUCZVDM-UHFFFAOYSA-N
XLogP1.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenylmethoxypyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-phenylmethoxypyrazole-4-carboxylic acid (CID 22175138) is 1-methyl-3-phenylmethoxypyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-phenylmethoxypyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-phenylmethoxypyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(OCc2ccccc2)n1.
What is the InChIKey of 1-methyl-3-phenylmethoxypyrazole-4-carboxylic acid?
The InChIKey is ABQJUFVNUCZVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-14-7-10(12(15)16)11(13-14)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 1-methyl-3-phenylmethoxypyrazole-4-carboxylic acid?
1-methyl-3-phenylmethoxypyrazole-4-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenylmethoxypyrazole-4-carboxylic acid is sourced from PubChem (CID 22175138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).