4-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]butanoic acid

C21H19Cl2N3O3 — CID 146676942

IUPAC4-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C21H19Cl2N3O3/c22-17-9-8-15(11-18(17)23)20-16(13-26(25-20)10-4-7-19(27)28)21(29)24-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13H,4,7,10,12H2,(H,24,29)(H,27,28)
InChIKeyOVYIHVKAGNTCMO-UHFFFAOYSA-N
MW432.31 g/mol
LogP4.65
Rot. Bonds8

About 4-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]butanoic acid

4-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]butanoic acid (PubChem CID 146676942) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is 4-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]butanoic acid
PubChem CID146676942
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC Name4-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C21H19Cl2N3O3/c22-17-9-8-15(11-18(17)23)20-16(13-26(25-20)10-4-7-19(27)28)21(29)24-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13H,4,7,10,12H2,(H,24,29)(H,27,28)
InChIKeyOVYIHVKAGNTCMO-UHFFFAOYSA-N
XLogP4.65
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 ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]butanoic acid (CID 146676942) is 4-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]butanoic acid is O=C(O)CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 4-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]butanoic acid?
The InChIKey is OVYIHVKAGNTCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c22-17-9-8-15(11-18(17)23)20-16(13-26(25-20)10-4-7-19(27)28)21(29)24-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13H,4,7,10,12H2,(H,24,29)(H,27,28).
What are the key properties of 4-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]butanoic acid?
4-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]butanoic acid has a molecular weight of 432.31 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzylcarbamoyl)-3-(3,4-dichlorophenyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 146676942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).