3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid

C21H19Cl2N3O3 — CID 146676947

IUPAC3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)NCCc2ccccc2)c(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C21H19Cl2N3O3/c22-17-7-6-15(12-18(17)23)20-16(13-26(25-20)11-9-19(27)28)21(29)24-10-8-14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,24,29)(H,27,28)
InChIKeyWJCVJAAKDIWERJ-UHFFFAOYSA-N
MW432.31 g/mol
LogP4.30
Rot. Bonds8

About 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid

3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid (PubChem CID 146676947) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid
PubChem CID146676947
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC Name3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)NCCc2ccccc2)c(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C21H19Cl2N3O3/c22-17-7-6-15(12-18(17)23)20-16(13-26(25-20)11-9-19(27)28)21(29)24-10-8-14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,24,29)(H,27,28)
InChIKeyWJCVJAAKDIWERJ-UHFFFAOYSA-N
XLogP4.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid (CID 146676947) is 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(C(=O)NCCc2ccccc2)c(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid?
The InChIKey is WJCVJAAKDIWERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c22-17-7-6-15(12-18(17)23)20-16(13-26(25-20)11-9-19(27)28)21(29)24-10-8-14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,24,29)(H,27,28).
What are the key properties of 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid?
3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid has a molecular weight of 432.31 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 146676947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).