2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

C13H11BrFN3O3 — CID 107949414

IUPAC2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)c2cccc(Br)c2F)C(=O)O)cn1
InChIInChI=1S/C13H11BrFN3O3/c1-18-6-7(5-16-18)11(13(20)21)17-12(19)8-3-2-4-9(14)10(8)15/h2-6,11H,1H3,(H,17,19)(H,20,21)
InChIKeySLOUOPKNEQOLSO-UHFFFAOYSA-N
MW356.15 g/mol
LogP1.88
Rot. Bonds4

About 2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 107949414) has the molecular formula C13H11BrFN3O3 and a molecular weight of 356.15 g/mol. Its IUPAC name is 2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID107949414
Molecular FormulaC13H11BrFN3O3
Molecular Weight356.15 g/mol
Exact Mass355.00
IUPAC Name2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)c2cccc(Br)c2F)C(=O)O)cn1
InChIInChI=1S/C13H11BrFN3O3/c1-18-6-7(5-16-18)11(13(20)21)17-12(19)8-3-2-4-9(14)10(8)15/h2-6,11H,1H3,(H,17,19)(H,20,21)
InChIKeySLOUOPKNEQOLSO-UHFFFAOYSA-N
XLogP1.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dibromobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 107938256
2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287967
2-[(2-fluoro-5-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288212
2-[(5-fluoropyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 104638368
2-[(2,6-dimethylpyridine-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288203
2-[(2-hydroxy-5-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288214
2-[(4-hydroxy-2-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 107670892
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]propanoic acid
CID 107949095
2-[(4-hydroxybenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288199
2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288039
2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288689
2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287952

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 107949414) is 2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(NC(=O)c2cccc(Br)c2F)C(=O)O)cn1.
What is the InChIKey of 2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is SLOUOPKNEQOLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O3/c1-18-6-7(5-16-18)11(13(20)21)17-12(19)8-3-2-4-9(14)10(8)15/h2-6,11H,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 356.15 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-fluorobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 107949414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).