5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate

C12H11N2O3- — CID 7219874

IUPAC5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)[O-])nn2C)cc1
InChIInChI=1S/C12H12N2O3/c1-14-11(7-10(13-14)12(15)16)8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H,15,16)/p-1
InChIKeySMMCMCIJHBQWLN-UHFFFAOYSA-M
MW231.23 g/mol
LogP0.46
Rot. Bonds3

About 5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate

5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate (PubChem CID 7219874) has the molecular formula C12H11N2O3- and a molecular weight of 231.23 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate
PubChem CID7219874
Molecular FormulaC12H11N2O3-
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)[O-])nn2C)cc1
InChIInChI=1S/C12H12N2O3/c1-14-11(7-10(13-14)12(15)16)8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H,15,16)/p-1
InChIKeySMMCMCIJHBQWLN-UHFFFAOYSA-M
XLogP0.46
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate?
The IUPAC name of 5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate (CID 7219874) is 5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for 5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate?
The canonical SMILES for 5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate is COc1ccc(-c2cc(C(=O)[O-])nn2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate?
The InChIKey is SMMCMCIJHBQWLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O3/c1-14-11(7-10(13-14)12(15)16)8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H,15,16)/p-1.
What are the key properties of 5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate?
5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate has a molecular weight of 231.23 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 7219874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).