4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid

C14H14Br2N2O2 — CID 62875133

IUPAC4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid
SMILESCC(C)(C)c1c(Br)c(C(=O)O)nn1-c1ccccc1Br
InChIInChI=1S/C14H14Br2N2O2/c1-14(2,3)12-10(16)11(13(19)20)17-18(12)9-7-5-4-6-8(9)15/h4-7H,1-3H3,(H,19,20)
InChIKeyDZEGFNQGIIVYTG-UHFFFAOYSA-N
MW402.09 g/mol
LogP4.39
Rot. Bonds2

About 4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid

4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid (PubChem CID 62875133) has the molecular formula C14H14Br2N2O2 and a molecular weight of 402.09 g/mol. Its IUPAC name is 4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid
PubChem CID62875133
Molecular FormulaC14H14Br2N2O2
Molecular Weight402.09 g/mol
Exact Mass399.94
IUPAC Name4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid
SMILESCC(C)(C)c1c(Br)c(C(=O)O)nn1-c1ccccc1Br
InChIInChI=1S/C14H14Br2N2O2/c1-14(2,3)12-10(16)11(13(19)20)17-18(12)9-7-5-4-6-8(9)15/h4-7H,1-3H3,(H,19,20)
InChIKeyDZEGFNQGIIVYTG-UHFFFAOYSA-N
XLogP4.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.09
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid
CID 62875969
methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate
CID 53263021
5-tert-butyl-4-chloro-1-(2-methoxyphenyl)pyrazole-3-carboxylic acid
CID 63033848
1-(2-bromophenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
CID 29060309
1-(2-bromophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43133856
1-(2-bromophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 11142236
1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid
CID 62874801
1-(2-bromophenyl)-5-methylpyrazole-4-carboxylic acid
CID 43542795
1-(2-bromophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 123938713
5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid
CID 61474653
1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 43325160
5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid
CID 82361330

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid (CID 62875133) is 4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid is CC(C)(C)c1c(Br)c(C(=O)O)nn1-c1ccccc1Br.
What is the InChIKey of 4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid?
The InChIKey is DZEGFNQGIIVYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2O2/c1-14(2,3)12-10(16)11(13(19)20)17-18(12)9-7-5-4-6-8(9)15/h4-7H,1-3H3,(H,19,20).
What are the key properties of 4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid?
4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid has a molecular weight of 402.09 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid is sourced from PubChem (CID 62875133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).