2,4-dichloro-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide

C17H11Cl2FN4O3 — CID 55508157

IUPAC2,4-dichloro-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2cc(F)c(Cl)cc2Cl)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H11Cl2FN4O3/c1-9-6-16(21-17(25)12-7-15(20)14(19)8-13(12)18)23(22-9)10-2-4-11(5-3-10)24(26)27/h2-8H,1H3,(H,21,25)
InChIKeyGFPGXVIMDDQOEE-UHFFFAOYSA-N
MW409.20 g/mol
LogP4.79
Rot. Bonds4

About 2,4-dichloro-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide

2,4-dichloro-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide (PubChem CID 55508157) has the molecular formula C17H11Cl2FN4O3 and a molecular weight of 409.20 g/mol. Its IUPAC name is 2,4-dichloro-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
PubChem CID55508157
Molecular FormulaC17H11Cl2FN4O3
Molecular Weight409.20 g/mol
Exact Mass408.02
IUPAC Name2,4-dichloro-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2cc(F)c(Cl)cc2Cl)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H11Cl2FN4O3/c1-9-6-16(21-17(25)12-7-15(20)14(19)8-13(12)18)23(22-9)10-2-4-11(5-3-10)24(26)27/h2-8H,1H3,(H,21,25)
InChIKeyGFPGXVIMDDQOEE-UHFFFAOYSA-N
XLogP4.79
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.20
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

VU-1545
CID 11625520
4-chloro-N-[1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 135753079
2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide
CID 5121984
4-Chloro-N-(2,5-diphenyl-2H-pyrazol-3-yl)-benzamide
CID 342596
(4-Chloro-phenyl)-(3-methyl-5-phenylamino-pyrazol-1-yl)-methanone
CID 811890
N-(5-methyl-2-phenylpyrazol-3-yl)-3,5-dinitrobenzamide
CID 2337502
2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide
CID 3256523
4-nitro-N-(1-(2-chlorophenyl)-3-phenyl-1H-pyrazol-5-yl)benzamide
CID 11524566
4-chloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide
CID 735950
2-chloro-N-(2,5-diphenylpyrazol-3-yl)benzamide
CID 2818849
2-chloro-N-[3-(6-oxo-1,6-dihydropyridazin-3-yl)-1-phenyl-1H-pyrazol-5-yl]-4-(trifluoromethyl)benzamide
CID 145866432
(3-Anilino-5-methylpyrazol-1-yl)-(4-chlorophenyl)methanone
CID 867770

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The IUPAC name of 2,4-dichloro-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide (CID 55508157) is 2,4-dichloro-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 2,4-dichloro-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2cc(F)c(Cl)cc2Cl)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2,4-dichloro-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The InChIKey is GFPGXVIMDDQOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN4O3/c1-9-6-16(21-17(25)12-7-15(20)14(19)8-13(12)18)23(22-9)10-2-4-11(5-3-10)24(26)27/h2-8H,1H3,(H,21,25).
What are the key properties of 2,4-dichloro-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
2,4-dichloro-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide has a molecular weight of 409.20 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 55508157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).