3-(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)propanoic acid

C16H20N2O3 — CID 117123727

IUPAC3-(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)propanoic acid
SMILESCOc1c(CCC(=O)O)c(C(C)C)nn1-c1ccccc1
InChIInChI=1S/C16H20N2O3/c1-11(2)15-13(9-10-14(19)20)16(21-3)18(17-15)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,20)
InChIKeyZJHKTLDPUYFWPS-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.02
Rot. Bonds6

About 3-(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)propanoic acid

3-(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)propanoic acid (PubChem CID 117123727) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)propanoic acid
PubChem CID117123727
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)propanoic acid
SMILESCOc1c(CCC(=O)O)c(C(C)C)nn1-c1ccccc1
InChIInChI=1S/C16H20N2O3/c1-11(2)15-13(9-10-14(19)20)16(21-3)18(17-15)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,20)
InChIKeyZJHKTLDPUYFWPS-UHFFFAOYSA-N
XLogP3.02
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-fluorophenyl)-5-methoxy-3-propan-2-ylpyrazol-4-yl]propanoic acid
CID 117124339
3-[1-(2-hydroxyphenyl)-5-methoxy-3-propan-2-ylpyrazol-4-yl]propanoic acid
CID 117123755
(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)methanol
CID 117123429
3-(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)propanoic acid
CID 117124649
2-[5-methoxy-1-(2-methylphenyl)-3-propan-2-ylpyrazol-4-yl]acetic acid
CID 117123695
2-[1-(3-fluorophenyl)-5-methoxy-3-propan-2-ylpyrazol-4-yl]ethanamine
CID 117123906
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
1-(4-hydroxyphenyl)-5-methoxy-3-propan-2-ylpyrazole-4-carboxylic acid
CID 117124282
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590
2-(5-methoxy-3-methyl-1-phenylpyrazol-4-yl)ethanol
CID 117123475
[5-methoxy-1-(2-methylphenyl)-3-propan-2-ylpyrazol-4-yl]methanamine
CID 117123535
[5-methoxy-1-(2-methoxyphenyl)-3-propan-2-ylpyrazol-4-yl]methanol
CID 117123466

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)propanoic acid?
The IUPAC name of 3-(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)propanoic acid (CID 117123727) is 3-(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)propanoic acid is COc1c(CCC(=O)O)c(C(C)C)nn1-c1ccccc1.
What is the InChIKey of 3-(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)propanoic acid?
The InChIKey is ZJHKTLDPUYFWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(2)15-13(9-10-14(19)20)16(21-3)18(17-15)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,20).
What are the key properties of 3-(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)propanoic acid?
3-(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 117123727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).