N-(2,4-dibromo-6-fluorophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide

C12H9Br2FN4O3 — CID 1225459

IUPACN-(2,4-dibromo-6-fluorophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2c(F)cc(Br)cc2Br)n1
InChIInChI=1S/C12H9Br2FN4O3/c1-2-18-5-9(19(21)22)11(17-18)12(20)16-10-7(14)3-6(13)4-8(10)15/h3-5H,2H2,1H3,(H,16,20)
InChIKeyANTLLOFJTWUGRR-UHFFFAOYSA-N
MW436.04 g/mol
LogP3.73
Rot. Bonds4

About N-(2,4-dibromo-6-fluorophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide

N-(2,4-dibromo-6-fluorophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 1225459) has the molecular formula C12H9Br2FN4O3 and a molecular weight of 436.04 g/mol. Its IUPAC name is N-(2,4-dibromo-6-fluorophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dibromo-6-fluorophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID1225459
Molecular FormulaC12H9Br2FN4O3
Molecular Weight436.04 g/mol
Exact Mass433.90
IUPAC NameN-(2,4-dibromo-6-fluorophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2c(F)cc(Br)cc2Br)n1
InChIInChI=1S/C12H9Br2FN4O3/c1-2-18-5-9(19(21)22)11(17-18)12(20)16-10-7(14)3-6(13)4-8(10)15/h3-5H,2H2,1H3,(H,16,20)
InChIKeyANTLLOFJTWUGRR-UHFFFAOYSA-N
XLogP3.73
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.04
LogP ≤ 53.73
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 N-(2,4-dibromo-6-fluorophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(2,4-dibromo-6-fluorophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide (CID 1225459) is N-(2,4-dibromo-6-fluorophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(2,4-dibromo-6-fluorophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(2,4-dibromo-6-fluorophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2c(F)cc(Br)cc2Br)n1.
What is the InChIKey of N-(2,4-dibromo-6-fluorophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is ANTLLOFJTWUGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2FN4O3/c1-2-18-5-9(19(21)22)11(17-18)12(20)16-10-7(14)3-6(13)4-8(10)15/h3-5H,2H2,1H3,(H,16,20).
What are the key properties of N-(2,4-dibromo-6-fluorophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide?
N-(2,4-dibromo-6-fluorophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 436.04 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dibromo-6-fluorophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 1225459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).