1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid

C19H16BrClN2O3 — CID 11305124

IUPAC1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C19H16BrClN2O3/c1-12-7-17(19(24)25)22-23(12)10-14-9-15(20)5-6-18(14)26-11-13-3-2-4-16(21)8-13/h2-9H,10-11H2,1H3,(H,24,25)
InChIKeyXUBYJWPTNIAGSN-UHFFFAOYSA-N
MW435.71 g/mol
LogP4.93
Rot. Bonds6

About 1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid

1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 11305124) has the molecular formula C19H16BrClN2O3 and a molecular weight of 435.71 g/mol. Its IUPAC name is 1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID11305124
Molecular FormulaC19H16BrClN2O3
Molecular Weight435.71 g/mol
Exact Mass434.00
IUPAC Name1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C19H16BrClN2O3/c1-12-7-17(19(24)25)22-23(12)10-14-9-15(20)5-6-18(14)26-11-13-3-2-4-16(21)8-13/h2-9H,10-11H2,1H3,(H,24,25)
InChIKeyXUBYJWPTNIAGSN-UHFFFAOYSA-N
XLogP4.93
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.71
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid (CID 11305124) is 1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of 1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is XUBYJWPTNIAGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O3/c1-12-7-17(19(24)25)22-23(12)10-14-9-15(20)5-6-18(14)26-11-13-3-2-4-16(21)8-13/h2-9H,10-11H2,1H3,(H,24,25).
What are the key properties of 1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 435.71 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 11305124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).