3-(3-fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one

C24H26FN3O4 — CID 58248486

IUPAC3-(3-fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one
SMILESCC(C)c1c(C(=O)CCc2cc(F)cc([N+](=O)[O-])c2)cc(CCO)n1Cc1cccnc1
InChIInChI=1S/C24H26FN3O4/c1-16(2)24-22(13-20(7-9-29)27(24)15-18-4-3-8-26-14-18)23(30)6-5-17-10-19(25)12-21(11-17)28(31)32/h3-4,8,10-14,16,29H,5-7,9,15H2,1-2H3
InChIKeyWPXRHRRYTGZIHX-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.45
Rot. Bonds10

About 3-(3-fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one

3-(3-fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one (PubChem CID 58248486) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-(3-fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one
PubChem CID58248486
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name3-(3-fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one
SMILESCC(C)c1c(C(=O)CCc2cc(F)cc([N+](=O)[O-])c2)cc(CCO)n1Cc1cccnc1
InChIInChI=1S/C24H26FN3O4/c1-16(2)24-22(13-20(7-9-29)27(24)15-18-4-3-8-26-14-18)23(30)6-5-17-10-19(25)12-21(11-17)28(31)32/h3-4,8,10-14,16,29H,5-7,9,15H2,1-2H3
InChIKeyWPXRHRRYTGZIHX-UHFFFAOYSA-N
XLogP4.45
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 3-(3-fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one (CID 58248486) is 3-(3-fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 3-(3-fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one is CC(C)c1c(C(=O)CCc2cc(F)cc([N+](=O)[O-])c2)cc(CCO)n1Cc1cccnc1.
What is the InChIKey of 3-(3-fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one?
The InChIKey is WPXRHRRYTGZIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-16(2)24-22(13-20(7-9-29)27(24)15-18-4-3-8-26-14-18)23(30)6-5-17-10-19(25)12-21(11-17)28(31)32/h3-4,8,10-14,16,29H,5-7,9,15H2,1-2H3.
What are the key properties of 3-(3-fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one?
3-(3-fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one has a molecular weight of 439.49 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-nitrophenyl)-1-[5-(2-hydroxyethyl)-2-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 58248486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).