3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid

C13H11Br2ClN2O3 — CID 107738508

IUPAC3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid
SMILESCc1nn(C)c(COc2c(Br)cc(C(=O)O)cc2Br)c1Cl
InChIInChI=1S/C13H11Br2ClN2O3/c1-6-11(16)10(18(2)17-6)5-21-12-8(14)3-7(13(19)20)4-9(12)15/h3-4H,5H2,1-2H3,(H,19,20)
InChIKeyPFGKOMSJOSOKBI-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.18
Rot. Bonds4

About 3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid

3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid (PubChem CID 107738508) has the molecular formula C13H11Br2ClN2O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid
PubChem CID107738508
Molecular FormulaC13H11Br2ClN2O3
Molecular Weight438.50 g/mol
Exact Mass435.88
IUPAC Name3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid
SMILESCc1nn(C)c(COc2c(Br)cc(C(=O)O)cc2Br)c1Cl
InChIInChI=1S/C13H11Br2ClN2O3/c1-6-11(16)10(18(2)17-6)5-21-12-8(14)3-7(13(19)20)4-9(12)15/h3-4H,5H2,1-2H3,(H,19,20)
InChIKeyPFGKOMSJOSOKBI-UHFFFAOYSA-N
XLogP4.18
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole
CID 112613378
(2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid
CID 104876117
3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide
CID 82912822
5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide
CID 83146255
5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole
CID 81331692
3,5-dibromo-4-(ethoxymethoxy)benzoic acid
CID 107738656
(4-chloro-1,3-dimethylpyrazol-5-yl)methyl 4-amino-3-methoxybenzoate
CID 104784217
3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 77103752
3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 102670232
O-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]hydroxylamine
CID 79427033
4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79553961
[5-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-3-methoxyphenyl]methanamine
CID 104664220

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid?
The IUPAC name of 3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid (CID 107738508) is 3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid.
What is the SMILES notation for 3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid?
The canonical SMILES for 3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid is Cc1nn(C)c(COc2c(Br)cc(C(=O)O)cc2Br)c1Cl.
What is the InChIKey of 3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid?
The InChIKey is PFGKOMSJOSOKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClN2O3/c1-6-11(16)10(18(2)17-6)5-21-12-8(14)3-7(13(19)20)4-9(12)15/h3-4H,5H2,1-2H3,(H,19,20).
What are the key properties of 3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid?
3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid has a molecular weight of 438.50 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid is sourced from PubChem (CID 107738508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).