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

C17H22N2O2 — CID 94772014

IUPAC3-[5-(4-tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid
SMILESCn1nc(CCC(=O)O)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)13-7-5-12(6-8-13)15-11-14(18-19(15)4)9-10-16(20)21/h5-8,11H,9-10H2,1-4H3,(H,20,21)
InChIKeyLVWPPPBZVXPUJD-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.40
Rot. Bonds4

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

3-[5-(4-tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid (PubChem CID 94772014) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[5-(4-tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid
PubChem CID94772014
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-[5-(4-tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid
SMILESCn1nc(CCC(=O)O)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)13-7-5-12(6-8-13)15-11-14(18-19(15)4)9-10-16(20)21/h5-8,11H,9-10H2,1-4H3,(H,20,21)
InChIKeyLVWPPPBZVXPUJD-UHFFFAOYSA-N
XLogP3.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-(4-tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid (CID 94772014) is 3-[5-(4-tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid is Cn1nc(CCC(=O)O)cc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[5-(4-tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid?
The InChIKey is LVWPPPBZVXPUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,3)13-7-5-12(6-8-13)15-11-14(18-19(15)4)9-10-16(20)21/h5-8,11H,9-10H2,1-4H3,(H,20,21).
What are the key properties of 3-[5-(4-tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid?
3-[5-(4-tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid has a molecular weight of 286.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid is sourced from PubChem (CID 94772014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).