3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide

C22H17F2N5O4 — CID 55519281

IUPAC3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
SMILESCc1cc(NC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H17F2N5O4/c1-13-10-20(28(27-13)15-3-5-16(6-4-15)29(31)32)26-21(30)8-9-22-25-12-19(33-22)17-7-2-14(23)11-18(17)24/h2-7,10-12H,8-9H2,1H3,(H,26,30)
InChIKeyPMWFBCLVYRPBEC-UHFFFAOYSA-N
MW453.41 g/mol
LogP4.59
Rot. Bonds7

About 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide

3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide (PubChem CID 55519281) has the molecular formula C22H17F2N5O4 and a molecular weight of 453.41 g/mol. Its IUPAC name is 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
PubChem CID55519281
Molecular FormulaC22H17F2N5O4
Molecular Weight453.41 g/mol
Exact Mass453.12
IUPAC Name3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
SMILESCc1cc(NC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H17F2N5O4/c1-13-10-20(28(27-13)15-3-5-16(6-4-15)29(31)32)26-21(30)8-9-22-25-12-19(33-22)17-7-2-14(23)11-18(17)24/h2-7,10-12H,8-9H2,1H3,(H,26,30)
InChIKeyPMWFBCLVYRPBEC-UHFFFAOYSA-N
XLogP4.59
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The IUPAC name of 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide (CID 55519281) is 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The canonical SMILES for 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide is Cc1cc(NC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The InChIKey is PMWFBCLVYRPBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O4/c1-13-10-20(28(27-13)15-3-5-16(6-4-15)29(31)32)26-21(30)8-9-22-25-12-19(33-22)17-7-2-14(23)11-18(17)24/h2-7,10-12H,8-9H2,1H3,(H,26,30).
What are the key properties of 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide has a molecular weight of 453.41 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 55519281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).