1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid

C13H14N2O3 — CID 116629519

IUPAC1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid
SMILESCc1cccc(OCc2c(C(=O)O)cnn2C)c1
InChIInChI=1S/C13H14N2O3/c1-9-4-3-5-10(6-9)18-8-12-11(13(16)17)7-14-15(12)2/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyCZFGNQGMQGTCDC-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.01
Rot. Bonds4

About 1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid

1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid (PubChem CID 116629519) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid
PubChem CID116629519
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid
SMILESCc1cccc(OCc2c(C(=O)O)cnn2C)c1
InChIInChI=1S/C13H14N2O3/c1-9-4-3-5-10(6-9)18-8-12-11(13(16)17)7-14-15(12)2/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyCZFGNQGMQGTCDC-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629524
1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629505
5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107714417
1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid
CID 117217970
5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629736
1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid
CID 117171568
ethyl 1-methyl-5-(pyridin-3-yloxymethyl)pyrazole-4-carboxylate
CID 116629743
2-methyl-5-[(3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 43477174
5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629806
1-methyl-2-[(3-methylphenoxy)methyl]imidazole-4-carboxylic acid
CID 117187325
1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
CID 116629642
5-[(3-methylphenoxy)methyl]pyridine-3-carboxylic acid
CID 117212705

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid (CID 116629519) is 1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid is Cc1cccc(OCc2c(C(=O)O)cnn2C)c1.
What is the InChIKey of 1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid?
The InChIKey is CZFGNQGMQGTCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-4-3-5-10(6-9)18-8-12-11(13(16)17)7-14-15(12)2/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116629519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).