1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid

C13H14N2O3 — CID 82295044

IUPAC1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCOc1cccc(Cn2nc(C(=O)O)cc2C)c1
InChIInChI=1S/C13H14N2O3/c1-9-6-12(13(16)17)14-15(9)8-10-4-3-5-11(7-10)18-2/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyVNFZOPSAWVFWLS-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.95
Rot. Bonds4

About 1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid

1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 82295044) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID82295044
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCOc1cccc(Cn2nc(C(=O)O)cc2C)c1
InChIInChI=1S/C13H14N2O3/c1-9-6-12(13(16)17)14-15(9)8-10-4-3-5-11(7-10)18-2/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyVNFZOPSAWVFWLS-UHFFFAOYSA-N
XLogP1.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82307972
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 162444700
1-benzyl-5-methylpyrazole-3-carbohydrazide
CID 26597167
3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid
CID 3695957
ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
CID 103109114
5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103119024
ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate
CID 79317603
1-[[5-bromo-2-[(3-bromophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11271578
1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride
CID 67566503
1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103341
4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604202

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid (CID 82295044) is 1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid is COc1cccc(Cn2nc(C(=O)O)cc2C)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is VNFZOPSAWVFWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-6-12(13(16)17)14-15(9)8-10-4-3-5-11(7-10)18-2/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82295044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).