4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide

C10H4Br3N5O5 — CID 135829909

IUPAC4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C10H4Br3N5O5/c11-4-1-3(17(20)21)2-5(12)7(4)14-10(19)8-6(13)9(16-15-8)18(22)23/h1-2H,(H,14,19)(H,15,16)
InChIKeyGKGDJFLTDNZSQP-UHFFFAOYSA-N
MW513.88 g/mol
LogP3.77
Rot. Bonds4

About 4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide

4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135829909) has the molecular formula C10H4Br3N5O5 and a molecular weight of 513.88 g/mol. Its IUPAC name is 4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135829909
Molecular FormulaC10H4Br3N5O5
Molecular Weight513.88 g/mol
Exact Mass510.78
IUPAC Name4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C10H4Br3N5O5/c11-4-1-3(17(20)21)2-5(12)7(4)14-10(19)8-6(13)9(16-15-8)18(22)23/h1-2H,(H,14,19)(H,15,16)
InChIKeyGKGDJFLTDNZSQP-UHFFFAOYSA-N
XLogP3.77
TPSA144.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.88
LogP ≤ 53.77
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

N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide
CID 135437412
4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803330
3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19509329
4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 135829889
4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803332
4-bromo-5-nitro-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 135829907
4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 135829919
4-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135748971
4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803416
4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803423
4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135619739
4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803309

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide (CID 135829909) is 4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide is O=C(Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1n[nH]c([N+](=O)[O-])c1Br.
What is the InChIKey of 4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is GKGDJFLTDNZSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Br3N5O5/c11-4-1-3(17(20)21)2-5(12)7(4)14-10(19)8-6(13)9(16-15-8)18(22)23/h1-2H,(H,14,19)(H,15,16).
What are the key properties of 4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide?
4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 513.88 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135829909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).