1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid

C19H15BrCl2N2O3 — CID 11340370

IUPAC1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15BrCl2N2O3/c1-11-6-17(19(25)26)23-24(11)9-13-7-14(20)3-5-18(13)27-10-12-2-4-15(21)8-16(12)22/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyXBECMWNKXTURNS-UHFFFAOYSA-N
MW470.15 g/mol
LogP5.59
Rot. Bonds6

About 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid

1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 11340370) has the molecular formula C19H15BrCl2N2O3 and a molecular weight of 470.15 g/mol. Its IUPAC name is 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID11340370
Molecular FormulaC19H15BrCl2N2O3
Molecular Weight470.15 g/mol
Exact Mass467.96
IUPAC Name1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15BrCl2N2O3/c1-11-6-17(19(25)26)23-24(11)9-13-7-14(20)3-5-18(13)27-10-12-2-4-15(21)8-16(12)22/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyXBECMWNKXTURNS-UHFFFAOYSA-N
XLogP5.59
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.15
LogP ≤ 55.59
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-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid (CID 11340370) is 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is XBECMWNKXTURNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrCl2N2O3/c1-11-6-17(19(25)26)23-24(11)9-13-7-14(20)3-5-18(13)27-10-12-2-4-15(21)8-16(12)22/h2-8H,9-10H2,1H3,(H,25,26).
What are the key properties of 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 470.15 g/mol, XLogP of 5.59, 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-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 11340370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).