5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid

C12H11BrN2O3 — CID 116629524

IUPAC5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1COc1cccc(Br)c1
InChIInChI=1S/C12H11BrN2O3/c1-15-11(10(6-14-15)12(16)17)7-18-9-4-2-3-8(13)5-9/h2-6H,7H2,1H3,(H,16,17)
InChIKeyASGIRXAHJPQFKE-UHFFFAOYSA-N
MW311.13 g/mol
LogP2.46
Rot. Bonds4

About 5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116629524) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.13 g/mol. Its IUPAC name is 5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116629524
Molecular FormulaC12H11BrN2O3
Molecular Weight311.13 g/mol
Exact Mass310.00
IUPAC Name5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1COc1cccc(Br)c1
InChIInChI=1S/C12H11BrN2O3/c1-15-11(10(6-14-15)12(16)17)7-18-9-4-2-3-8(13)5-9/h2-6H,7H2,1H3,(H,16,17)
InChIKeyASGIRXAHJPQFKE-UHFFFAOYSA-N
XLogP2.46
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629519
5-[(3-bromophenoxy)methyl]-1-methylpyrazol-4-amine
CID 117217778
5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107714417
1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629505
5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629736
5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629806
1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid
CID 117217970
4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973498
5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid
CID 117217446
4-[(3-bromophenoxy)methyl]-1-methylpyrazole
CID 28782443
2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate
CID 67878013
4-[(3-bromophenoxy)methyl]-1,2-oxazole-5-carboxylic acid
CID 117216265

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116629524) is 5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1COc1cccc(Br)c1.
What is the InChIKey of 5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is ASGIRXAHJPQFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-15-11(10(6-14-15)12(16)17)7-18-9-4-2-3-8(13)5-9/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 311.13 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116629524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).