2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid

C15H16FN3O4 — CID 119230904

IUPAC2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(CCC(=O)Nc2ccn(CC(=O)O)n2)cc1F
InChIInChI=1S/C15H16FN3O4/c1-23-12-4-2-10(8-11(12)16)3-5-14(20)17-13-6-7-19(18-13)9-15(21)22/h2,4,6-8H,3,5,9H2,1H3,(H,21,22)(H,17,18,20)
InChIKeyMQRHXWIQYUSAMV-UHFFFAOYSA-N
MW321.31 g/mol
LogP1.69
Rot. Bonds7

About 2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid

2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid (PubChem CID 119230904) has the molecular formula C15H16FN3O4 and a molecular weight of 321.31 g/mol. Its IUPAC name is 2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid
PubChem CID119230904
Molecular FormulaC15H16FN3O4
Molecular Weight321.31 g/mol
Exact Mass321.11
IUPAC Name2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(CCC(=O)Nc2ccn(CC(=O)O)n2)cc1F
InChIInChI=1S/C15H16FN3O4/c1-23-12-4-2-10(8-11(12)16)3-5-14(20)17-13-6-7-19(18-13)9-15(21)22/h2,4,6-8H,3,5,9H2,1H3,(H,21,22)(H,17,18,20)
InChIKeyMQRHXWIQYUSAMV-UHFFFAOYSA-N
XLogP1.69
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid
CID 154783276
2-[3-[3-(4-ethylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230901
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
2-[3-(butanoylamino)pyrazol-1-yl]acetic acid
CID 119230770
2-(3-fluoro-4-methoxyphenyl)-N-(1-phenylpyrazol-3-yl)acetamide
CID 135315910
2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid
CID 119230848
3-(3-fluoro-4-methoxyphenyl)-N-(3-fluoro-4-methylphenyl)propanamide
CID 46657771
3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]propanamide
CID 112805936
2-[3-[3-(2-methylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230672
3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid
CID 119249807
N-(benzimidazol-1-yl)-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 134033080
3-(3-fluoro-4-methoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 110001057

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid (CID 119230904) is 2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid is COc1ccc(CCC(=O)Nc2ccn(CC(=O)O)n2)cc1F.
What is the InChIKey of 2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid?
The InChIKey is MQRHXWIQYUSAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O4/c1-23-12-4-2-10(8-11(12)16)3-5-14(20)17-13-6-7-19(18-13)9-15(21)22/h2,4,6-8H,3,5,9H2,1H3,(H,21,22)(H,17,18,20).
What are the key properties of 2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid?
2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid has a molecular weight of 321.31 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119230904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).