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

C12H11BrN2O3 — CID 54851360

IUPAC3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(COc2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C12H11BrN2O3/c1-7-11(12(16)17)10(15-14-7)6-18-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyPLWXRUQARZNNON-UHFFFAOYSA-N
MW311.13 g/mol
LogP2.76
Rot. Bonds4

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

3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 54851360) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.13 g/mol. Its IUPAC name is 3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID54851360
Molecular FormulaC12H11BrN2O3
Molecular Weight311.13 g/mol
Exact Mass310.00
IUPAC Name3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(COc2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C12H11BrN2O3/c1-7-11(12(16)17)10(15-14-7)6-18-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyPLWXRUQARZNNON-UHFFFAOYSA-N
XLogP2.76
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82489968
methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate
CID 2746179
5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869760
2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid
CID 82135422
ethyl 2-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]acetate
CID 46398052
5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine
CID 117214203
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
4-(4-bromophenoxy)-N-(3,5-dimethyl-1H-pyrazol-4-yl)butanamide
CID 43399152
4-(4-bromophenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide
CID 78927713
2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693306
5-methyl-3-(3-methylbutyl)-1H-pyrazole-4-carboxylic acid
CID 82377942
5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid
CID 117214219

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid (CID 54851360) is 3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(COc2ccc(Br)cc2)c1C(=O)O.
What is the InChIKey of 3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is PLWXRUQARZNNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-7-11(12(16)17)10(15-14-7)6-18-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 311.13 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 54851360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).