1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid

C15H18N2O3 — CID 82093641

IUPAC1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C)c(OCc2cc(C(=O)O)nn2C)cc1C
InChIInChI=1S/C15H18N2O3/c1-9-5-11(3)14(6-10(9)2)20-8-12-7-13(15(18)19)16-17(12)4/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyUTNPQJSSDCXPCD-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.62
Rot. Bonds4

About 1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid

1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid (PubChem CID 82093641) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid
PubChem CID82093641
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C)c(OCc2cc(C(=O)O)nn2C)cc1C
InChIInChI=1S/C15H18N2O3/c1-9-5-11(3)14(6-10(9)2)20-8-12-7-13(15(18)19)16-17(12)4/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyUTNPQJSSDCXPCD-UHFFFAOYSA-N
XLogP2.62
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 117217155
5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 82090132
1-methyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxylic acid
CID 117217154
5-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 82090734
5-[2-(2,4-dimethylphenoxy)ethyl]-1-methylpyrazole-3-carboxylic acid
CID 82093635
5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 82092504
1-methyl-5-(methylaminomethyl)pyrazole-3-carboxylic acid
CID 117217130
1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid
CID 117217191
5-(4-chlorobutyl)-1-methylpyrazole-3-carboxylic acid
CID 66958663
5-(2,3-dimethoxy-5,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117469002
5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117469018
3-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-2-methylbenzoic acid
CID 82826423

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid (CID 82093641) is 1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid is Cc1cc(C)c(OCc2cc(C(=O)O)nn2C)cc1C.
What is the InChIKey of 1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid?
The InChIKey is UTNPQJSSDCXPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9-5-11(3)14(6-10(9)2)20-8-12-7-13(15(18)19)16-17(12)4/h5-7H,8H2,1-4H3,(H,18,19).
What are the key properties of 1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid?
1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 82093641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).