3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid

C16H20N2O2 — CID 82123972

IUPAC3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid
SMILESCC(C)(C)c1ccc(-c2cc(CCC(=O)O)[nH]n2)cc1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)12-6-4-11(5-7-12)14-10-13(17-18-14)8-9-15(19)20/h4-7,10H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyLMMMWACLXDXUMW-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.39
Rot. Bonds4

About 3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid

3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid (PubChem CID 82123972) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid
PubChem CID82123972
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid
SMILESCC(C)(C)c1ccc(-c2cc(CCC(=O)O)[nH]n2)cc1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)12-6-4-11(5-7-12)14-10-13(17-18-14)8-9-15(19)20/h4-7,10H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyLMMMWACLXDXUMW-UHFFFAOYSA-N
XLogP3.39
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid (CID 82123972) is 3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid is CC(C)(C)c1ccc(-c2cc(CCC(=O)O)[nH]n2)cc1.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid?
The InChIKey is LMMMWACLXDXUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2,3)12-6-4-11(5-7-12)14-10-13(17-18-14)8-9-15(19)20/h4-7,10H,8-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid?
3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid has a molecular weight of 272.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid is sourced from PubChem (CID 82123972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).