4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide

C10H5Br2ClN4O3 — CID 19508447

IUPAC4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1n[nH]c(Br)c1Br
InChIInChI=1S/C10H5Br2ClN4O3/c11-7-8(15-16-9(7)12)10(18)14-5-2-1-4(13)3-6(5)17(19)20/h1-3H,(H,14,18)(H,15,16)
InChIKeyRKDPLOLXTHMOKM-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.75
Rot. Bonds3

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

4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide (PubChem CID 19508447) has the molecular formula C10H5Br2ClN4O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is 4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide
PubChem CID19508447
Molecular FormulaC10H5Br2ClN4O3
Molecular Weight424.44 g/mol
Exact Mass421.84
IUPAC Name4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1n[nH]c(Br)c1Br
InChIInChI=1S/C10H5Br2ClN4O3/c11-7-8(15-16-9(7)12)10(18)14-5-2-1-4(13)3-6(5)17(19)20/h1-3H,(H,14,18)(H,15,16)
InChIKeyRKDPLOLXTHMOKM-UHFFFAOYSA-N
XLogP3.75
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4,5-dibromo-N-(4-methyl-3,5-dinitrophenyl)-1H-pyrazole-3-carboxamide
CID 19508577
5-bromo-N-(4-chloro-2-nitrophenyl)pyridine-3-carboxamide
CID 60651825
4-chloro-N-(4-chloro-2-nitrophenyl)pyridine-2-carboxamide
CID 60705527
3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462102
N-(4-chloro-2-nitrophenyl)-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19510945
1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea
CID 91621927
2-bromo-4-chloro-N-(4-hydroxy-2-nitrophenyl)benzamide
CID 107988108
N-(4-chloro-2-nitrophenyl)-5-methyl-2-nitrobenzamide
CID 134120931
2-amino-N-(4-bromo-2-nitrophenyl)-4-chlorobenzamide
CID 63110574
N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478348
N-(4-chloro-2-nitrophenyl)-3-fluoropyridine-4-carboxamide
CID 105066534
N-(4-chloro-2-nitrophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 19481247

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide (CID 19508447) is 4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide is O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1n[nH]c(Br)c1Br.
What is the InChIKey of 4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide?
The InChIKey is RKDPLOLXTHMOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Br2ClN4O3/c11-7-8(15-16-9(7)12)10(18)14-5-2-1-4(13)3-6(5)17(19)20/h1-3H,(H,14,18)(H,15,16).
What are the key properties of 4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide?
4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide has a molecular weight of 424.44 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 19508447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).