5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid

C14H14BrN3O3 — CID 66126977

IUPAC5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid
SMILESCCn1nc(C)cc1C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H14BrN3O3/c1-3-18-12(6-8(2)17-18)13(19)16-11-5-4-9(15)7-10(11)14(20)21/h4-7H,3H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyXRVXRLIVSKKGOM-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.92
Rot. Bonds4

About 5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid

5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid (PubChem CID 66126977) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid
PubChem CID66126977
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid
SMILESCCn1nc(C)cc1C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H14BrN3O3/c1-3-18-12(6-8(2)17-18)13(19)16-11-5-4-9(15)7-10(11)14(20)21/h4-7H,3H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyXRVXRLIVSKKGOM-UHFFFAOYSA-N
XLogP2.92
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromo-4-chlorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 81027249
4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methoxybenzoic acid
CID 136546905
N-(4-bromo-3-chlorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 113278409
2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-hydroxybenzoic acid
CID 66127110
2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzoic acid
CID 66121377
5-bromo-2-[[2-(ethylamino)acetyl]amino]benzoic acid
CID 55031490
5-bromo-2-[(6-methylpyridine-3-carbonyl)amino]benzoic acid
CID 62050351
5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid
CID 66128596
2-ethyl-5-methyl-N-(4-propylsulfanylphenyl)pyrazole-3-carboxamide
CID 131946446
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
N-(5-bromo-2-methylphenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 61061508
5-bromo-2-[(4-propoxybenzoyl)amino]benzoic acid
CID 2258349

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid (CID 66126977) is 5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid is CCn1nc(C)cc1C(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid?
The InChIKey is XRVXRLIVSKKGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-3-18-12(6-8(2)17-18)13(19)16-11-5-4-9(15)7-10(11)14(20)21/h4-7H,3H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid?
5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid has a molecular weight of 352.19 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 66126977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).