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

C17H13F2N5O4 — CID 60528448

IUPAC5-N-(2-fluoro-5-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)C1CC(C(=O)Nc2cc([N+](=O)[O-])ccc2F)=NN1c1ccc(F)cc1
InChIInChI=1S/C17H13F2N5O4/c18-9-1-3-10(4-2-9)23-15(16(20)25)8-14(22-23)17(26)21-13-7-11(24(27)28)5-6-12(13)19/h1-7,15H,8H2,(H2,20,25)(H,21,26)
InChIKeyBRJNDTXRYCTVPI-UHFFFAOYSA-N
MW389.32 g/mol
LogP1.93
Rot. Bonds5

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

5-N-(2-fluoro-5-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 60528448) has the molecular formula C17H13F2N5O4 and a molecular weight of 389.32 g/mol. Its IUPAC name is 5-N-(2-fluoro-5-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(2-fluoro-5-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID60528448
Molecular FormulaC17H13F2N5O4
Molecular Weight389.32 g/mol
Exact Mass389.09
IUPAC Name5-N-(2-fluoro-5-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)C1CC(C(=O)Nc2cc([N+](=O)[O-])ccc2F)=NN1c1ccc(F)cc1
InChIInChI=1S/C17H13F2N5O4/c18-9-1-3-10(4-2-9)23-15(16(20)25)8-14(22-23)17(26)21-13-7-11(24(27)28)5-6-12(13)19/h1-7,15H,8H2,(H2,20,25)(H,21,26)
InChIKeyBRJNDTXRYCTVPI-UHFFFAOYSA-N
XLogP1.93
TPSA130.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 51.93
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-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 86928208
5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 56500355
2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55560989
N-(2-fluoro-5-nitrophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 55433917
(3S)-5-N-[2-(methylcarbamoyl)phenyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999608
5-N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55750330
(3R)-2-(4-fluorophenyl)-5-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36629629
N-(2-chloro-5-nitrophenyl)-N'-(2,5-difluorophenyl)oxamide
CID 108513618
2-chloro-N-(2,5-difluorophenyl)-5-nitrobenzamide
CID 7770244
N-(2-fluoro-5-nitrophenyl)cyclopropanecarboxamide
CID 675675
6-amino-N-(2-fluoro-5-nitrophenyl)pyridine-3-carboxamide
CID 62155644
4-amino-N-(2-fluoro-5-nitrophenyl)pyridine-2-carboxamide
CID 62155643

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-fluoro-5-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of 5-N-(2-fluoro-5-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide (CID 60528448) is 5-N-(2-fluoro-5-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-(2-fluoro-5-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-(2-fluoro-5-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide is NC(=O)C1CC(C(=O)Nc2cc([N+](=O)[O-])ccc2F)=NN1c1ccc(F)cc1.
What is the InChIKey of 5-N-(2-fluoro-5-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is BRJNDTXRYCTVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O4/c18-9-1-3-10(4-2-9)23-15(16(20)25)8-14(22-23)17(26)21-13-7-11(24(27)28)5-6-12(13)19/h1-7,15H,8H2,(H2,20,25)(H,21,26).
What are the key properties of 5-N-(2-fluoro-5-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
5-N-(2-fluoro-5-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 389.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-fluoro-5-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 60528448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).