5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

C19H18FN5O4 — CID 86928208

IUPAC5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCCc1ccc(NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18FN5O4/c1-2-11-3-6-13(9-16(11)25(28)29)22-19(27)15-10-17(18(21)26)24(23-15)14-7-4-12(20)5-8-14/h3-9,17H,2,10H2,1H3,(H2,21,26)(H,22,27)
InChIKeyZDOGDHNUDLHDRH-UHFFFAOYSA-N
MW399.38 g/mol
LogP2.36
Rot. Bonds6

About 5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 86928208) has the molecular formula C19H18FN5O4 and a molecular weight of 399.38 g/mol. Its IUPAC name is 5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID86928208
Molecular FormulaC19H18FN5O4
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCCc1ccc(NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18FN5O4/c1-2-11-3-6-13(9-16(11)25(28)29)22-19(27)15-10-17(18(21)26)24(23-15)14-7-4-12(20)5-8-14/h3-9,17H,2,10H2,1H3,(H2,21,26)(H,22,27)
InChIKeyZDOGDHNUDLHDRH-UHFFFAOYSA-N
XLogP2.36
TPSA130.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
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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Related Compounds

5-N-(2-fluoro-5-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 60528448
5-N-[2-chloro-5-(propanoylamino)phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55799449
2-(4-fluorophenyl)-5-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 43057090
5-N-(3-fluoro-4-imidazol-1-ylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 60522345
2-(4-fluorophenyl)-5-N-[6-(4-methylphenoxy)-3-pyridinyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55787539
5-N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55750330
5-acetyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 134102072
(3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999399
5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 56500355
2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide
CID 87044502
5-N-(6-methoxy-3-pyridinyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46548689
(3S)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999402

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of 5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide (CID 86928208) is 5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide is CCc1ccc(NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is ZDOGDHNUDLHDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O4/c1-2-11-3-6-13(9-16(11)25(28)29)22-19(27)15-10-17(18(21)26)24(23-15)14-7-4-12(20)5-8-14/h3-9,17H,2,10H2,1H3,(H2,21,26)(H,22,27).
What are the key properties of 5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 399.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 86928208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).