3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane

C12H13BrN2O2 — CID 143798874

IUPAC3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
SMILESCC.O=C(O)c1cc(-c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C10H7BrN2O2.C2H6/c11-7-3-1-2-6(4-7)8-5-9(10(14)15)13-12-8;1-2/h1-5H,(H,12,13)(H,14,15);1-2H3
InChIKeyCACHUQOTBHLYEB-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.56
Rot. Bonds2

About 3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane

3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane (PubChem CID 143798874) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane.

Molecular Properties

Compound Name3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
PubChem CID143798874
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
SMILESCC.O=C(O)c1cc(-c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C10H7BrN2O2.C2H6/c11-7-3-1-2-6(4-7)8-5-9(10(14)15)13-12-8;1-2/h1-5H,(H,12,13)(H,14,15);1-2H3
InChIKeyCACHUQOTBHLYEB-UHFFFAOYSA-N
XLogP3.56
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate
CID 45496305
3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419417
3-(4-methyl-3-phenylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117446021
3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111313
3,5-bis(3-bromophenyl)-1H-pyrazole
CID 19587667
3-[3-(2-methoxypropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111283
3-(3-bromophenyl)-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
CID 170223650
3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117310670
3-(3-bromo-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592596
3-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82489335
N-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 62112177
3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111319

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane?
The IUPAC name of 3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane (CID 143798874) is 3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane.
What is the SMILES notation for 3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane?
The canonical SMILES for 3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane is CC.O=C(O)c1cc(-c2cccc(Br)c2)n[nH]1.
What is the InChIKey of 3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane?
The InChIKey is CACHUQOTBHLYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O2.C2H6/c11-7-3-1-2-6(4-7)8-5-9(10(14)15)13-12-8;1-2/h1-5H,(H,12,13)(H,14,15);1-2H3.
What are the key properties of 3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane?
3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane has a molecular weight of 297.15 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane is sourced from PubChem (CID 143798874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).