4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid

C25H27N3O3 — CID 70686431

IUPAC4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1ccn(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C25H27N3O3/c1-4-21-18(8-6-10-25(29)30)7-5-9-22(21)23-13-14-28(27-23)20-11-12-24(31-17(2)3)19(15-20)16-26/h5,7,9,11-15,17H,4,6,8,10H2,1-3H3,(H,29,30)
InChIKeyXTJFMVHBCFQFPJ-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.17
Rot. Bonds9

About 4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid

4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid (PubChem CID 70686431) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid
PubChem CID70686431
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1ccn(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C25H27N3O3/c1-4-21-18(8-6-10-25(29)30)7-5-9-22(21)23-13-14-28(27-23)20-11-12-24(31-17(2)3)19(15-20)16-26/h5,7,9,11-15,17H,4,6,8,10H2,1-3H3,(H,29,30)
InChIKeyXTJFMVHBCFQFPJ-UHFFFAOYSA-N
XLogP5.17
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid?
The IUPAC name of 4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid (CID 70686431) is 4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid.
What is the SMILES notation for 4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid?
The canonical SMILES for 4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid is CCc1c(CCCC(=O)O)cccc1-c1ccn(-c2ccc(OC(C)C)c(C#N)c2)n1.
What is the InChIKey of 4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid?
The InChIKey is XTJFMVHBCFQFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-4-21-18(8-6-10-25(29)30)7-5-9-22(21)23-13-14-28(27-23)20-11-12-24(31-17(2)3)19(15-20)16-26/h5,7,9,11-15,17H,4,6,8,10H2,1-3H3,(H,29,30).
What are the key properties of 4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid?
4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid has a molecular weight of 417.51 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-3-yl]-2-ethylphenyl]butanoic acid is sourced from PubChem (CID 70686431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).