1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid

C22H21N3O2 — CID 3775734

IUPAC1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c(CCc2ccccc2)nn1-c1ccc(C#N)cc1
InChIInChI=1S/C22H21N3O2/c1-15(2)21-20(22(26)27)19(13-10-16-6-4-3-5-7-16)24-25(21)18-11-8-17(14-23)9-12-18/h3-9,11-12,15H,10,13H2,1-2H3,(H,26,27)
InChIKeyYYDWOKGLWROBAP-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.35
Rot. Bonds6

About 1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid

1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 3775734) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID3775734
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c(CCc2ccccc2)nn1-c1ccc(C#N)cc1
InChIInChI=1S/C22H21N3O2/c1-15(2)21-20(22(26)27)19(13-10-16-6-4-3-5-7-16)24-25(21)18-11-8-17(14-23)9-12-18/h3-9,11-12,15H,10,13H2,1-2H3,(H,26,27)
InChIKeyYYDWOKGLWROBAP-UHFFFAOYSA-N
XLogP4.35
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid (CID 3775734) is 1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid is CC(C)c1c(C(=O)O)c(CCc2ccccc2)nn1-c1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is YYDWOKGLWROBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-15(2)21-20(22(26)27)19(13-10-16-6-4-3-5-7-16)24-25(21)18-11-8-17(14-23)9-12-18/h3-9,11-12,15H,10,13H2,1-2H3,(H,26,27).
What are the key properties of 1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3775734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).