3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid

C13H12N2O5 — CID 91402164

IUPAC3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid
SMILESCOC(=O)c1nn(C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C13H12N2O5/c1-19-12(16)11-10(7-15(14-11)13(17)18)20-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,17,18)
InChIKeySUNCFLFYGYXWRC-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.77
Rot. Bonds4

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

3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid (PubChem CID 91402164) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid
PubChem CID91402164
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid
SMILESCOC(=O)c1nn(C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C13H12N2O5/c1-19-12(16)11-10(7-15(14-11)13(17)18)20-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,17,18)
InChIKeySUNCFLFYGYXWRC-UHFFFAOYSA-N
XLogP1.77
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-methyl-3-phenylmethoxypyridine-2-carboxylate
CID 145241727
methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate
CID 15239991
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 4-[(2-phenylmethoxybenzoyl)amino]benzoate
CID 4946351
methyl 6-fluoro-5-phenylmethoxypyridine-3-carboxylate
CID 164892253
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate
CID 135020990
methyl 4-[[2-(benzylcarbamoyl)phenoxy]methyl]benzoate
CID 7981645
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
methyl 3-(pyridin-4-ylmethoxy)pyridine-2-carboxylate
CID 59152590
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 4-[(2-phenylmethoxyphenyl)carbamoyl]benzoate
CID 17178291

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid (CID 91402164) is 3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid is COC(=O)c1nn(C(=O)O)cc1OCc1ccccc1.
What is the InChIKey of 3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid?
The InChIKey is SUNCFLFYGYXWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-19-12(16)11-10(7-15(14-11)13(17)18)20-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid?
3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid is sourced from PubChem (CID 91402164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).