1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide

C12H11BrN4O3 — CID 64781574

IUPAC1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide
SMILESCN(C)C(=O)c1ccn(-c2ccc(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11BrN4O3/c1-15(2)12(18)9-5-6-16(14-9)10-4-3-8(13)7-11(10)17(19)20/h3-7H,1-2H3
InChIKeyIHTDYJCMFZNZEP-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.24
Rot. Bonds3

About 1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide

1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide (PubChem CID 64781574) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide
PubChem CID64781574
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC Name1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide
SMILESCN(C)C(=O)c1ccn(-c2ccc(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11BrN4O3/c1-15(2)12(18)9-5-6-16(14-9)10-4-3-8(13)7-11(10)17(19)20/h3-7H,1-2H3
InChIKeyIHTDYJCMFZNZEP-UHFFFAOYSA-N
XLogP2.24
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.24
H-Bond Donors ≤ 50
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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Related Compounds

1-(4-bromo-2-nitrophenyl)pyrazole-3-carboxamide
CID 64781002
1-(2-amino-5-bromophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 65342316
1-(2-formyl-4-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64782674
1-(4-bromo-2-nitrophenyl)-3-cyclopropylpyrazole
CID 62491933
1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid
CID 62098951
1-(2-amino-4-methylphenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64780746
1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64782079
1-(4-chloro-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64780954
1-(4-amino-2-cyanophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64780550
1-(4-bromo-2-nitrophenyl)pyrazole-4-carboxylic acid
CID 55211658
1-(2-amino-4-bromophenyl)-N-methylpyrazole-3-carboxamide
CID 64782639
1-[3-(aminomethyl)-5-bromophenyl]-N,N-dimethylpyrazole-3-carboxamide
CID 102814437

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide (CID 64781574) is 1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide is CN(C)C(=O)c1ccn(-c2ccc(Br)cc2[N+](=O)[O-])n1.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide?
The InChIKey is IHTDYJCMFZNZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c1-15(2)12(18)9-5-6-16(14-9)10-4-3-8(13)7-11(10)17(19)20/h3-7H,1-2H3.
What are the key properties of 1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide?
1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide has a molecular weight of 339.15 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 64781574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).