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

C25H27N3O3 — CID 70682167

IUPAC4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-4-yl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1cnn(-c2ccc(OC(C)C)c(C#N)c2)c1
InChIInChI=1S/C25H27N3O3/c1-4-22-18(8-6-10-25(29)30)7-5-9-23(22)20-15-27-28(16-20)21-11-12-24(31-17(2)3)19(13-21)14-26/h5,7,9,11-13,15-17H,4,6,8,10H2,1-3H3,(H,29,30)
InChIKeyODVQCGOYDCIKRG-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.17
Rot. Bonds9

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

4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-4-yl]-2-ethylphenyl]butanoic acid (PubChem CID 70682167) 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-4-yl]-2-ethylphenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-4-yl]-2-ethylphenyl]butanoic acid
PubChem CID70682167
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-4-yl]-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1cnn(-c2ccc(OC(C)C)c(C#N)c2)c1
InChIInChI=1S/C25H27N3O3/c1-4-22-18(8-6-10-25(29)30)7-5-9-23(22)20-15-27-28(16-20)21-11-12-24(31-17(2)3)19(13-21)14-26/h5,7,9,11-13,15-17H,4,6,8,10H2,1-3H3,(H,29,30)
InChIKeyODVQCGOYDCIKRG-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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Related Compounds

Niraxostat
CID 449035
4-[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid
CID 23017362
1-(3-Cyano-4-isobutoxyphenyl)pyrazole-4-carboxylic acid
CID 15407382
1-(4-Butoxy-3-cyanophenyl)pyrazole-4-carboxylic acid
CID 15407387
3-[4-[[2-(4-Ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455584
1-[3-Cyano-4-(2,2-dimethylpropoxy)phenyl]-3-methylpyrazole-4-carboxylic acid
CID 141532555
1-(3-Cyano-4-propan-2-yloxyphenyl)-3-methylpyrazole-4-carboxylic acid
CID 141532562
2-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid
CID 3646870
1-[3-Cyano-4-(2-dimethylamino-ethoxy)-phenyl]-1H-pyrazole-4-carboxylic acid
CID 44382582
1-(3-Cyano-4-octyloxy-phenyl)-1H-pyrazole-4-carboxylic acid
CID 44382634
1-(3-Cyano-4-methoxy-phenyl)-1H-pyrazole-4-carboxylic acid
CID 44382766
(E)-4-methyl-6-[2-[[4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]phenoxy]hex-4-enoic acid
CID 156019151

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-4-yl]-2-ethylphenyl]butanoic acid?
The IUPAC name of 4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-4-yl]-2-ethylphenyl]butanoic acid (CID 70682167) is 4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-4-yl]-2-ethylphenyl]butanoic acid.
What is the SMILES notation for 4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-4-yl]-2-ethylphenyl]butanoic acid?
The canonical SMILES for 4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-4-yl]-2-ethylphenyl]butanoic acid is CCc1c(CCCC(=O)O)cccc1-c1cnn(-c2ccc(OC(C)C)c(C#N)c2)c1.
What is the InChIKey of 4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-4-yl]-2-ethylphenyl]butanoic acid?
The InChIKey is ODVQCGOYDCIKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-4-22-18(8-6-10-25(29)30)7-5-9-23(22)20-15-27-28(16-20)21-11-12-24(31-17(2)3)19(13-21)14-26/h5,7,9,11-13,15-17H,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-4-yl]-2-ethylphenyl]butanoic acid?
4-[3-[1-(3-cyano-4-propan-2-yloxyphenyl)pyrazol-4-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-4-yl]-2-ethylphenyl]butanoic acid is sourced from PubChem (CID 70682167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).