3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid

C13H11Br2N3O3 — CID 63111891

IUPAC3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid
SMILESCc1n[nH]c(C)c1C(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C13H11Br2N3O3/c1-5-10(6(2)18-17-5)12(19)16-11-8(13(20)21)3-7(14)4-9(11)15/h3-4H,1-2H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyHDAPUSJCNRGXIW-UHFFFAOYSA-N
MW417.06 g/mol
LogP3.50
Rot. Bonds3

About 3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid

3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid (PubChem CID 63111891) has the molecular formula C13H11Br2N3O3 and a molecular weight of 417.06 g/mol. Its IUPAC name is 3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid
PubChem CID63111891
Molecular FormulaC13H11Br2N3O3
Molecular Weight417.06 g/mol
Exact Mass414.92
IUPAC Name3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid
SMILESCc1n[nH]c(C)c1C(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C13H11Br2N3O3/c1-5-10(6(2)18-17-5)12(19)16-11-8(13(20)21)3-7(14)4-9(11)15/h3-4H,1-2H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyHDAPUSJCNRGXIW-UHFFFAOYSA-N
XLogP3.50
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.06
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582921
3,5-dibromo-2-[(4-methylbenzoyl)amino]benzoic acid
CID 63111958
3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide
CID 107872220
N-(4-bromo-3-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582476
N-(2-bromo-5-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 82766572
N-(5-bromo-2-iodophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 113366812
3,5-dibromo-2-[(5-bromopyridine-2-carbonyl)amino]benzoic acid
CID 63111791
4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881484
3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid
CID 43583203
3,5-dibromo-2-(1,2-oxazole-3-carbonylamino)benzoic acid
CID 63111801
N-(3,5-dichlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43582492
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid (CID 63111891) is 3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid is Cc1n[nH]c(C)c1C(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid?
The InChIKey is HDAPUSJCNRGXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2N3O3/c1-5-10(6(2)18-17-5)12(19)16-11-8(13(20)21)3-7(14)4-9(11)15/h3-4H,1-2H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid?
3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid has a molecular weight of 417.06 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63111891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).