2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid

C18H23N3O4 — CID 120696934

IUPAC2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCOc1ccc(C(C)CC(=O)Nc2cnn(C(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C18H23N3O4/c1-12(13-5-7-15(25-4)8-6-13)9-16(22)20-14-10-19-21(11-14)18(2,3)17(23)24/h5-8,10-12H,9H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyLBLUHBGVGTWUCC-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.84
Rot. Bonds7

About 2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120696934) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120696934
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCOc1ccc(C(C)CC(=O)Nc2cnn(C(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C18H23N3O4/c1-12(13-5-7-15(25-4)8-6-13)9-16(22)20-14-10-19-21(11-14)18(2,3)17(23)24/h5-8,10-12H,9H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyLBLUHBGVGTWUCC-UHFFFAOYSA-N
XLogP2.84
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid
CID 120696216
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-methoxyphenyl)butanamide
CID 111825776
2-[4-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697609
2-[4-(2,3-dimethylpentanoylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697322
2-methyl-2-[4-[[4-(3-methylbutoxy)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696595
2-(4-methoxypyrazol-1-yl)-2-methylpropanoic acid
CID 132990753
2-[4-[(4-methoxy-2-prop-2-enoxybenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696464
(3S)-N-(3,5-dimethoxyphenyl)-3-phenylbutanamide
CID 8005275
3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid
CID 120701155
(3S)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylbutanamide
CID 9438680

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid (CID 120696934) is 2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid is COc1ccc(C(C)CC(=O)Nc2cnn(C(C)(C)C(=O)O)c2)cc1.
What is the InChIKey of 2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is LBLUHBGVGTWUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12(13-5-7-15(25-4)8-6-13)9-16(22)20-14-10-19-21(11-14)18(2,3)17(23)24/h5-8,10-12H,9H2,1-4H3,(H,20,22)(H,23,24).
What are the key properties of 2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 345.40 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120696934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).