2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid

C13H14N2O3 — CID 137425411

IUPAC2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1CCOCc1ccccc1
InChIInChI=1S/C13H14N2O3/c16-13(17)12-6-7-14-15(12)8-9-18-10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,16,17)
InChIKeyIIZXMSYZQMFSHO-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.80
Rot. Bonds6

About 2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid

2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid (PubChem CID 137425411) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid
PubChem CID137425411
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1CCOCc1ccccc1
InChIInChI=1S/C13H14N2O3/c16-13(17)12-6-7-14-15(12)8-9-18-10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,16,17)
InChIKeyIIZXMSYZQMFSHO-UHFFFAOYSA-N
XLogP1.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylpropyl)pyrazole-3-carboxylic acid
CID 60780145
2-(2-methyl-2-phenylmethoxypropyl)pyrazole-3-carboxylic acid
CID 137425491
1-(2-phenylmethoxyethyl)pyrrole-2-carboxylic acid
CID 137425559
2-(2-carboxyethyl)pyrazole-3-carboxylic acid
CID 19494074
2-propylpyrazole-3-carboxylic acid
CID 7017775
4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride
CID 139407916
5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid
CID 165486533
1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
CID 122240899
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
2-[2-oxo-2-(2-phenylethylamino)ethyl]pyrazole-3-carboxylic acid
CID 19485535
bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate
CID 156599366
2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid
CID 115514375

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid (CID 137425411) is 2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid is O=C(O)c1ccnn1CCOCc1ccccc1.
What is the InChIKey of 2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid?
The InChIKey is IIZXMSYZQMFSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-13(17)12-6-7-14-15(12)8-9-18-10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,16,17).
What are the key properties of 2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid?
2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 137425411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).