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

C14H16N2O3 — CID 82090132

IUPAC5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C)cc(OCc2cc(C(=O)O)nn2C)c1
InChIInChI=1S/C14H16N2O3/c1-9-4-10(2)6-12(5-9)19-8-11-7-13(14(17)18)15-16(11)3/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyKIGURXKKDGOWQZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.31
Rot. Bonds4

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

5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 82090132) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID82090132
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C)cc(OCc2cc(C(=O)O)nn2C)c1
InChIInChI=1S/C14H16N2O3/c1-9-4-10(2)6-12(5-9)19-8-11-7-13(14(17)18)15-16(11)3/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyKIGURXKKDGOWQZ-UHFFFAOYSA-N
XLogP2.31
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 82090734
1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 82093641
5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 82092504
5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 117217155
1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid
CID 117217191
1-methyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxylic acid
CID 117217154
1-methyl-5-(methylaminomethyl)pyrazole-3-carboxylic acid
CID 117217130
5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid
CID 66958663
5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid
CID 82093635
1,5-dimethylpyrazole-3-carboxylic acid;iridium
CID 59657074
1-ethyl-5-[(4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 117217340
5-(carboxymethoxy)-1-methylpyrazole-3-carboxylic acid
CID 11148327

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid (CID 82090132) is 5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid is Cc1cc(C)cc(OCc2cc(C(=O)O)nn2C)c1.
What is the InChIKey of 5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is KIGURXKKDGOWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-4-10(2)6-12(5-9)19-8-11-7-13(14(17)18)15-16(11)3/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid?
5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82090132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).