2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

C16H18BrN3O4 — CID 120696897

IUPAC2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCOc1ccc(Br)c(CC(=O)Nc2cnn(C(C)(C)C(=O)O)c2)c1
InChIInChI=1S/C16H18BrN3O4/c1-16(2,15(22)23)20-9-11(8-18-20)19-14(21)7-10-6-12(24-3)4-5-13(10)17/h4-6,8-9H,7H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyBPBDIMZZSZGBJZ-UHFFFAOYSA-N
MW396.24 g/mol
LogP2.66
Rot. Bonds6

About 2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120696897) has the molecular formula C16H18BrN3O4 and a molecular weight of 396.24 g/mol. Its IUPAC name is 2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120696897
Molecular FormulaC16H18BrN3O4
Molecular Weight396.24 g/mol
Exact Mass395.05
IUPAC Name2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCOc1ccc(Br)c(CC(=O)Nc2cnn(C(C)(C)C(=O)O)c2)c1
InChIInChI=1S/C16H18BrN3O4/c1-16(2,15(22)23)20-9-11(8-18-20)19-14(21)7-10-6-12(24-3)4-5-13(10)17/h4-6,8-9H,7H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyBPBDIMZZSZGBJZ-UHFFFAOYSA-N
XLogP2.66
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697609
2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696934
2-[4-[[2-(2,5-difluorophenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696427
2-[4-[(4-methoxy-2-prop-2-enoxybenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696464
2-[4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696665
2-[4-[[2-(2-methoxyethoxy)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696437
2-[4-[[2-(1-ethylindol-3-yl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696950
2-(4-methoxypyrazol-1-yl)-2-methylpropanoic acid
CID 132990753
2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697343
2-[4-[(2-cyclohexylacetyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696628
2-[4-[[1-(3-methoxy-4-methylphenyl)cyclopentanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696531
2-[4-[[2-(cyclopropylmethoxy)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696993

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (CID 120696897) is 2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is COc1ccc(Br)c(CC(=O)Nc2cnn(C(C)(C)C(=O)O)c2)c1.
What is the InChIKey of 2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is BPBDIMZZSZGBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O4/c1-16(2,15(22)23)20-9-11(8-18-20)19-14(21)7-10-6-12(24-3)4-5-13(10)17/h4-6,8-9H,7H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 396.24 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120696897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).