5-[4-(difluoromethoxy)phenyl]-N-(4-nitrophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide

C23H18F2N4O4 — CID 13102614

IUPAC5-[4-(difluoromethoxy)phenyl]-N-(4-nitrophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C23H18F2N4O4/c24-22(25)33-19-12-6-16(7-13-19)21-20(15-4-2-1-3-5-15)14-28(27-21)23(30)26-17-8-10-18(11-9-17)29(31)32/h1-13,20,22H,14H2,(H,26,30)
InChIKeyCDGGTXWNXICRTE-UHFFFAOYSA-N
MW452.42 g/mol
LogP5.23
Rot. Bonds6

About 5-[4-(difluoromethoxy)phenyl]-N-(4-nitrophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide

5-[4-(difluoromethoxy)phenyl]-N-(4-nitrophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 13102614) has the molecular formula C23H18F2N4O4 and a molecular weight of 452.42 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-N-(4-nitrophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-N-(4-nitrophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID13102614
Molecular FormulaC23H18F2N4O4
Molecular Weight452.42 g/mol
Exact Mass452.13
IUPAC Name5-[4-(difluoromethoxy)phenyl]-N-(4-nitrophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C23H18F2N4O4/c24-22(25)33-19-12-6-16(7-13-19)21-20(15-4-2-1-3-5-15)14-28(27-21)23(30)26-17-8-10-18(11-9-17)29(31)32/h1-13,20,22H,14H2,(H,26,30)
InChIKeyCDGGTXWNXICRTE-UHFFFAOYSA-N
XLogP5.23
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[4-(difluoromethoxy)phenyl]-N-(4-nitrophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-N-(4-nitrophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 13102614) is 5-[4-(difluoromethoxy)phenyl]-N-(4-nitrophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-N-(4-nitrophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-N-(4-nitrophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-N-(4-nitrophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is CDGGTXWNXICRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O4/c24-22(25)33-19-12-6-16(7-13-19)21-20(15-4-2-1-3-5-15)14-28(27-21)23(30)26-17-8-10-18(11-9-17)29(31)32/h1-13,20,22H,14H2,(H,26,30).
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-N-(4-nitrophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
5-[4-(difluoromethoxy)phenyl]-N-(4-nitrophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 452.42 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-N-(4-nitrophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 13102614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).