3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid

C12H11BrN2O2 — CID 70506447

IUPAC3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid
SMILESCCc1c(-c2ccc(Br)cc2)n[nH]c1C(=O)O
InChIInChI=1S/C12H11BrN2O2/c1-2-9-10(14-15-11(9)12(16)17)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyYHNXENSMSKLZHF-UHFFFAOYSA-N
MW295.14 g/mol
LogP3.10
Rot. Bonds3

About 3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid

3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid (PubChem CID 70506447) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid
PubChem CID70506447
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid
SMILESCCc1c(-c2ccc(Br)cc2)n[nH]c1C(=O)O
InChIInChI=1S/C12H11BrN2O2/c1-2-9-10(14-15-11(9)12(16)17)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyYHNXENSMSKLZHF-UHFFFAOYSA-N
XLogP3.10
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-bromophenyl)-4-hydroxy-1H-pyrazol-5-yl]ethanone
CID 58188403
4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858205
4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 116858174
[3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone
CID 72944927
3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 102543770
4-chloro-3-(4-chlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 56762534
4-ethyl-3-phenyl-5-(4-phenylphenyl)-1H-pyrazole
CID 134304912
4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 13303408
2-[3-(4-bromophenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine
CID 82489297
ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 91501788
4-ethyl-5-methyl-3-phenyl-1H-pyrazole
CID 118348621
3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 174872476

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid (CID 70506447) is 3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid is CCc1c(-c2ccc(Br)cc2)n[nH]c1C(=O)O.
What is the InChIKey of 3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is YHNXENSMSKLZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-2-9-10(14-15-11(9)12(16)17)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid?
3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 295.14 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 70506447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).