2-[3-[[3-(1,3-dioxoisoindol-2-yl)pyrazol-1-yl]methyl]-2,4-difluorophenyl]acetamide

C20H14F2N4O3 — CID 90975151

IUPAC2-[3-[[3-(1,3-dioxoisoindol-2-yl)pyrazol-1-yl]methyl]-2,4-difluorophenyl]acetamide
SMILESNC(=O)Cc1ccc(F)c(Cn2ccc(N3C(=O)c4ccccc4C3=O)n2)c1F
InChIInChI=1S/C20H14F2N4O3/c21-15-6-5-11(9-16(23)27)18(22)14(15)10-25-8-7-17(24-25)26-19(28)12-3-1-2-4-13(12)20(26)29/h1-8H,9-10H2,(H2,23,27)
InChIKeyPUIRPYUVUZCYTO-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.04
Rot. Bonds5

About 2-[3-[[3-(1,3-dioxoisoindol-2-yl)pyrazol-1-yl]methyl]-2,4-difluorophenyl]acetamide

2-[3-[[3-(1,3-dioxoisoindol-2-yl)pyrazol-1-yl]methyl]-2,4-difluorophenyl]acetamide (PubChem CID 90975151) has the molecular formula C20H14F2N4O3 and a molecular weight of 396.35 g/mol. Its IUPAC name is 2-[3-[[3-(1,3-dioxoisoindol-2-yl)pyrazol-1-yl]methyl]-2,4-difluorophenyl]acetamide.

Molecular Properties

Compound Name2-[3-[[3-(1,3-dioxoisoindol-2-yl)pyrazol-1-yl]methyl]-2,4-difluorophenyl]acetamide
PubChem CID90975151
Molecular FormulaC20H14F2N4O3
Molecular Weight396.35 g/mol
Exact Mass396.10
IUPAC Name2-[3-[[3-(1,3-dioxoisoindol-2-yl)pyrazol-1-yl]methyl]-2,4-difluorophenyl]acetamide
SMILESNC(=O)Cc1ccc(F)c(Cn2ccc(N3C(=O)c4ccccc4C3=O)n2)c1F
InChIInChI=1S/C20H14F2N4O3/c21-15-6-5-11(9-16(23)27)18(22)14(15)10-25-8-7-17(24-25)26-19(28)12-3-1-2-4-13(12)20(26)29/h1-8H,9-10H2,(H2,23,27)
InChIKeyPUIRPYUVUZCYTO-UHFFFAOYSA-N
XLogP2.04
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(1,3-dioxoisoindol-2-yl)pyrazol-1-yl]methyl]-2,4-difluorophenyl]acetamide?
The IUPAC name of 2-[3-[[3-(1,3-dioxoisoindol-2-yl)pyrazol-1-yl]methyl]-2,4-difluorophenyl]acetamide (CID 90975151) is 2-[3-[[3-(1,3-dioxoisoindol-2-yl)pyrazol-1-yl]methyl]-2,4-difluorophenyl]acetamide.
What is the SMILES notation for 2-[3-[[3-(1,3-dioxoisoindol-2-yl)pyrazol-1-yl]methyl]-2,4-difluorophenyl]acetamide?
The canonical SMILES for 2-[3-[[3-(1,3-dioxoisoindol-2-yl)pyrazol-1-yl]methyl]-2,4-difluorophenyl]acetamide is NC(=O)Cc1ccc(F)c(Cn2ccc(N3C(=O)c4ccccc4C3=O)n2)c1F.
What is the InChIKey of 2-[3-[[3-(1,3-dioxoisoindol-2-yl)pyrazol-1-yl]methyl]-2,4-difluorophenyl]acetamide?
The InChIKey is PUIRPYUVUZCYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O3/c21-15-6-5-11(9-16(23)27)18(22)14(15)10-25-8-7-17(24-25)26-19(28)12-3-1-2-4-13(12)20(26)29/h1-8H,9-10H2,(H2,23,27).
What are the key properties of 2-[3-[[3-(1,3-dioxoisoindol-2-yl)pyrazol-1-yl]methyl]-2,4-difluorophenyl]acetamide?
2-[3-[[3-(1,3-dioxoisoindol-2-yl)pyrazol-1-yl]methyl]-2,4-difluorophenyl]acetamide has a molecular weight of 396.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(1,3-dioxoisoindol-2-yl)pyrazol-1-yl]methyl]-2,4-difluorophenyl]acetamide is sourced from PubChem (CID 90975151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).