2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide

C22H22F2N4O4 — CID 17023097

IUPAC2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide
SMILESCc1cc(C)cc(Oc2cc(NC(=O)C(C)n3nc(C(F)F)cc3C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H22F2N4O4/c1-12-5-13(2)7-18(6-12)32-19-10-16(9-17(11-19)28(30)31)25-22(29)15(4)27-14(3)8-20(26-27)21(23)24/h5-11,15,21H,1-4H3,(H,25,29)
InChIKeyODCIRYBKZQGVME-UHFFFAOYSA-N
MW444.44 g/mol
LogP5.65
Rot. Bonds7

About 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide

2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide (PubChem CID 17023097) has the molecular formula C22H22F2N4O4 and a molecular weight of 444.44 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide
PubChem CID17023097
Molecular FormulaC22H22F2N4O4
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide
SMILESCc1cc(C)cc(Oc2cc(NC(=O)C(C)n3nc(C(F)F)cc3C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H22F2N4O4/c1-12-5-13(2)7-18(6-12)32-19-10-16(9-17(11-19)28(30)31)25-22(29)15(4)27-14(3)8-20(26-27)21(23)24/h5-11,15,21H,1-4H3,(H,25,29)
InChIKeyODCIRYBKZQGVME-UHFFFAOYSA-N
XLogP5.65
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 55.65
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 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide?
The IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide (CID 17023097) is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide is Cc1cc(C)cc(Oc2cc(NC(=O)C(C)n3nc(C(F)F)cc3C)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide?
The InChIKey is ODCIRYBKZQGVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4/c1-12-5-13(2)7-18(6-12)32-19-10-16(9-17(11-19)28(30)31)25-22(29)15(4)27-14(3)8-20(26-27)21(23)24/h5-11,15,21H,1-4H3,(H,25,29).
What are the key properties of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide?
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide has a molecular weight of 444.44 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide is sourced from PubChem (CID 17023097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).