3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid

C17H22N2O3 — CID 39096185

IUPAC3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
SMILESCOc1ccc(-c2nn(C(C)(C)C)cc2CCC(=O)O)cc1
InChIInChI=1S/C17H22N2O3/c1-17(2,3)19-11-13(7-10-15(20)21)16(18-19)12-5-8-14(22-4)9-6-12/h5-6,8-9,11H,7,10H2,1-4H3,(H,20,21)
InChIKeyYZDUWTFRBSXIRI-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.33
Rot. Bonds5

About 3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid

3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid (PubChem CID 39096185) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
PubChem CID39096185
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
SMILESCOc1ccc(-c2nn(C(C)(C)C)cc2CCC(=O)O)cc1
InChIInChI=1S/C17H22N2O3/c1-17(2,3)19-11-13(7-10-15(20)21)16(18-19)12-5-8-14(22-4)9-6-12/h5-6,8-9,11H,7,10H2,1-4H3,(H,20,21)
InChIKeyYZDUWTFRBSXIRI-UHFFFAOYSA-N
XLogP3.33
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
CID 91871979
3-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
CID 91871952
4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808884
3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid
CID 84611915
2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]acetic acid
CID 20542726
3-(4-methoxyphenyl)-1-methylpyrazole-4-carboxylic acid
CID 42281960
3-[1-(4-methoxyphenyl)imidazol-4-yl]propanoic acid
CID 82479273
1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 39095997
3-[2-(4-methoxyphenyl)quinolin-4-yl]propanoic acid;hydrochloride
CID 170330696
3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
CID 2103957
3-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]propanoic acid
CID 91871983
3-[1-(4-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid
CID 91871950

Frequently Asked Questions

What is the IUPAC name of 3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid (CID 39096185) is 3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid is COc1ccc(-c2nn(C(C)(C)C)cc2CCC(=O)O)cc1.
What is the InChIKey of 3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid?
The InChIKey is YZDUWTFRBSXIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-17(2,3)19-11-13(7-10-15(20)21)16(18-19)12-5-8-14(22-4)9-6-12/h5-6,8-9,11H,7,10H2,1-4H3,(H,20,21).
What are the key properties of 3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid?
3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid has a molecular weight of 302.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 39096185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).