methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate

C20H18BrN3O4 — CID 56543320

IUPACmethyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(-n3nc(C)c(Br)c3C)cc2)c1O
InChIInChI=1S/C20H18BrN3O4/c1-11-17(21)12(2)24(23-11)14-9-7-13(8-10-14)19(26)22-16-6-4-5-15(18(16)25)20(27)28-3/h4-10,25H,1-3H3,(H,22,26)
InChIKeyCOKGIYADPHWORE-UHFFFAOYSA-N
MW444.29 g/mol
LogP4.00
Rot. Bonds4

About methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate

methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate (PubChem CID 56543320) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate
PubChem CID56543320
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Namemethyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(-n3nc(C)c(Br)c3C)cc2)c1O
InChIInChI=1S/C20H18BrN3O4/c1-11-17(21)12(2)24(23-11)14-9-7-13(8-10-14)19(26)22-16-6-4-5-15(18(16)25)20(27)28-3/h4-10,25H,1-3H3,(H,22,26)
InChIKeyCOKGIYADPHWORE-UHFFFAOYSA-N
XLogP4.00
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate
CID 56543092
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2,4-dimethoxyphenyl)benzamide
CID 55604797
methyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate
CID 56576163
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide
CID 112835326
methyl 3-[(2-bromobenzoyl)amino]-2-hydroxybenzoate
CID 108768060
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-2-pyridinyl)benzamide
CID 51130450
methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate
CID 56542996
N-(5-acetamido-2-fluorophenyl)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzamide
CID 55608701
methyl 2-hydroxy-3-[(4-nitrobenzoyl)amino]benzoate
CID 71425955
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide
CID 55787983
methyl 2-hydroxy-3-[(3-pyrrol-1-ylbenzoyl)amino]benzoate
CID 56543187
2-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-N-propan-2-ylbenzamide
CID 46436724

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate (CID 56543320) is methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)c2ccc(-n3nc(C)c(Br)c3C)cc2)c1O.
What is the InChIKey of methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate?
The InChIKey is COKGIYADPHWORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c1-11-17(21)12(2)24(23-11)14-9-7-13(8-10-14)19(26)22-16-6-4-5-15(18(16)25)20(27)28-3/h4-10,25H,1-3H3,(H,22,26).
What are the key properties of methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate?
methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate has a molecular weight of 444.29 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 56543320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).