2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

C18H20FN3O5 — CID 120697343

IUPAC2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCOc1ccc(C(=O)CCC(=O)Nc2cnn(C(C)(C)C(=O)O)c2)cc1F
InChIInChI=1S/C18H20FN3O5/c1-18(2,17(25)26)22-10-12(9-20-22)21-16(24)7-5-14(23)11-4-6-15(27-3)13(19)8-11/h4,6,8-10H,5,7H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyZWACPXKGLNEWAO-UHFFFAOYSA-N
MW377.37 g/mol
LogP2.45
Rot. Bonds8

About 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120697343) has the molecular formula C18H20FN3O5 and a molecular weight of 377.37 g/mol. Its IUPAC name is 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120697343
Molecular FormulaC18H20FN3O5
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCOc1ccc(C(=O)CCC(=O)Nc2cnn(C(C)(C)C(=O)O)c2)cc1F
InChIInChI=1S/C18H20FN3O5/c1-18(2,17(25)26)22-10-12(9-20-22)21-16(24)7-5-14(23)11-4-6-15(27-3)13(19)8-11/h4,6,8-10H,5,7H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyZWACPXKGLNEWAO-UHFFFAOYSA-N
XLogP2.45
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
CID 120686277
2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697596
2-[4-[[2-(2,5-difluorophenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696427
2-[4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696454
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
N-(2-amino-2-methylpropyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanamide
CID 119626874
4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 119352903
2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid
CID 120696798
2-[4-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696665
2-[4-[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696897
2-[4-[[2-(2-methoxyethoxy)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696437
2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697471

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (CID 120697343) is 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is COc1ccc(C(=O)CCC(=O)Nc2cnn(C(C)(C)C(=O)O)c2)cc1F.
What is the InChIKey of 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is ZWACPXKGLNEWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5/c1-18(2,17(25)26)22-10-12(9-20-22)21-16(24)7-5-14(23)11-4-6-15(27-3)13(19)8-11/h4,6,8-10H,5,7H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 377.37 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120697343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).