4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid

C19H16BrN3O4 — CID 19405997

IUPAC4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)c2ccc(COc3ccccc3Br)cc2)c1C(=O)O
InChIInChI=1S/C19H16BrN3O4/c1-23-17(19(25)26)15(10-21-23)22-18(24)13-8-6-12(7-9-13)11-27-16-5-3-2-4-14(16)20/h2-10H,11H2,1H3,(H,22,24)(H,25,26)
InChIKeyNUNBODHCXNPJEQ-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.71
Rot. Bonds6

About 4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid

4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19405997) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is 4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid
PubChem CID19405997
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Name4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)c2ccc(COc3ccccc3Br)cc2)c1C(=O)O
InChIInChI=1S/C19H16BrN3O4/c1-23-17(19(25)26)15(10-21-23)22-18(24)13-8-6-12(7-9-13)11-27-16-5-3-2-4-14(16)20/h2-10H,11H2,1H3,(H,22,24)(H,25,26)
InChIKeyNUNBODHCXNPJEQ-UHFFFAOYSA-N
XLogP3.71
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19406021
4-[(2-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 19393367
4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxamide
CID 4766875
1-methyl-4-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]pyrazole-5-carboxylic acid
CID 19405995
4-[(2-ethoxybenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
CID 19406266
4-[(2-bromophenoxy)methyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 1039541
4-[(2-bromophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19400049
methyl 4-[[4-[(4-fluorophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate
CID 19342220
1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid
CID 19406103
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(2-bromophenoxy)methyl]-N-methylbenzamide
CID 19458380
4-[(2-bromophenoxy)methyl]-N-(4-carbamoylphenyl)benzamide
CID 4617873
4-[[4-[(2,4-dichlorophenoxy)methyl]benzoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396247

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid (CID 19405997) is 4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(NC(=O)c2ccc(COc3ccccc3Br)cc2)c1C(=O)O.
What is the InChIKey of 4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is NUNBODHCXNPJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O4/c1-23-17(19(25)26)15(10-21-23)22-18(24)13-8-6-12(7-9-13)11-27-16-5-3-2-4-14(16)20/h2-10H,11H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid?
4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 430.26 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19405997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).