3-(4-bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid

C19H17BrN2O4 — CID 86651932

IUPAC3-(4-bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid
SMILESCOc1ccc(COc2c(-c3ccc(Br)cc3)nn(C)c2C(=O)O)cc1
InChIInChI=1S/C19H17BrN2O4/c1-22-17(19(23)24)18(16(21-22)13-5-7-14(20)8-6-13)26-11-12-3-9-15(25-2)10-4-12/h3-10H,11H2,1-2H3,(H,23,24)
InChIKeyOAHZPVRBICUEMN-UHFFFAOYSA-N
MW417.26 g/mol
LogP4.14
Rot. Bonds6

About 3-(4-bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid

3-(4-bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid (PubChem CID 86651932) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid
PubChem CID86651932
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name3-(4-bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid
SMILESCOc1ccc(COc2c(-c3ccc(Br)cc3)nn(C)c2C(=O)O)cc1
InChIInChI=1S/C19H17BrN2O4/c1-22-17(19(23)24)18(16(21-22)13-5-7-14(20)8-6-13)26-11-12-3-9-15(25-2)10-4-12/h3-10H,11H2,1-2H3,(H,23,24)
InChIKeyOAHZPVRBICUEMN-UHFFFAOYSA-N
XLogP4.14
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid (CID 86651932) is 3-(4-bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid is COc1ccc(COc2c(-c3ccc(Br)cc3)nn(C)c2C(=O)O)cc1.
What is the InChIKey of 3-(4-bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is OAHZPVRBICUEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-22-17(19(23)24)18(16(21-22)13-5-7-14(20)8-6-13)26-11-12-3-9-15(25-2)10-4-12/h3-10H,11H2,1-2H3,(H,23,24).
What are the key properties of 3-(4-bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid?
3-(4-bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 417.26 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-[(4-methoxyphenyl)methoxy]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 86651932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).