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

C13H14N2O3 — CID 7017317

IUPAC1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C)cc(OCn2ccc(C(=O)O)n2)c1
InChIInChI=1S/C13H14N2O3/c1-9-5-10(2)7-11(6-9)18-8-15-4-3-12(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyBJDDSMALJBAIRJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.23
Rot. Bonds4

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

1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid (PubChem CID 7017317) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid
PubChem CID7017317
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C)cc(OCn2ccc(C(=O)O)n2)c1
InChIInChI=1S/C13H14N2O3/c1-9-5-10(2)7-11(6-9)18-8-15-4-3-12(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyBJDDSMALJBAIRJ-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenoxy)methyl]-1H-pyrazole-3-carboxylic acid
CID 4436037
4-ethylphenyl 1-ethyl-1H-pyrazole-3-carboxylate
CID 3236836
4-isopropylphenyl 1-ethyl-1H-pyrazole-3-carboxylate
CID 842020
1-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid
CID 3245945
2-(4-methoxyphenyl)-2-oxoethyl 1-methyl-1H-pyrazole-3-carboxylate
CID 3317720
1-[3-(4-Octylphenoxy)-2-oxopropyl]pyrazole-3-carboxylic acid
CID 46230394
5-(3-methoxyphenyl)-1-methyl-1H-pyrazole-3-carboxylic acid
CID 26365928
1-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid
CID 28974022
1-(4-Methoxybenzyl)-3-methyl-1H-pyrazole-5-carboxylic acid
CID 53433086
N-[2-(diethylamino)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276378
1-[(3,5-dimethylphenoxy)methyl]-N,N-diethylpyrazole-3-carboxamide
CID 39854574
1-[3-(4-Octylphenoxy)-2-oxopropyl]pyrazole-5-carboxylic acid
CID 46230443

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid (CID 7017317) is 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid is Cc1cc(C)cc(OCn2ccc(C(=O)O)n2)c1.
What is the InChIKey of 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid?
The InChIKey is BJDDSMALJBAIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-5-10(2)7-11(6-9)18-8-15-4-3-12(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid?
1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 7017317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).