2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid

C11H13BrN4O2 — CID 19621337

IUPAC2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid
SMILESCCn1cc(-c2nn(CC(=O)O)cc2Br)c(C)n1
InChIInChI=1S/C11H13BrN4O2/c1-3-15-4-8(7(2)13-15)11-9(12)5-16(14-11)6-10(17)18/h4-5H,3,6H2,1-2H3,(H,17,18)
InChIKeyHEXDZKJPJBYEPF-UHFFFAOYSA-N
MW313.16 g/mol
LogP1.92
Rot. Bonds4

About 2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid

2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid (PubChem CID 19621337) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is 2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid
PubChem CID19621337
Molecular FormulaC11H13BrN4O2
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid
SMILESCCn1cc(-c2nn(CC(=O)O)cc2Br)c(C)n1
InChIInChI=1S/C11H13BrN4O2/c1-3-15-4-8(7(2)13-15)11-9(12)5-16(14-11)6-10(17)18/h4-5H,3,6H2,1-2H3,(H,17,18)
InChIKeyHEXDZKJPJBYEPF-UHFFFAOYSA-N
XLogP1.92
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-ethyl-3-methylpyrazol-4-yl)-1,2-oxazole-3-carboxylic acid
CID 19620906
3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid
CID 20848732
5-(1-ethyl-3-methylpyrazol-4-yl)thiophene-3-carboxylic acid
CID 79684216
4-chloro-3-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid
CID 114024744
1-ethyl-3-methyl-4-phenylpyrazole
CID 59678081
2-[4-(2-chloropyrimidin-4-yl)-3-methylpyrazol-1-yl]acetic acid
CID 166099431
3-(1,3-dimethylpyrazol-4-yl)-1-ethylpyrazol-4-amine
CID 19621294
3-chloro-4-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid
CID 81308147
2-(3-iodo-4-methylpyrazol-1-yl)acetic acid
CID 79787345
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19333218
4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19398392
3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid
CID 62913906

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid (CID 19621337) is 2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid is CCn1cc(-c2nn(CC(=O)O)cc2Br)c(C)n1.
What is the InChIKey of 2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid?
The InChIKey is HEXDZKJPJBYEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2/c1-3-15-4-8(7(2)13-15)11-9(12)5-16(14-11)6-10(17)18/h4-5H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid?
2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid has a molecular weight of 313.16 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19621337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).