1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid

C11H5BrN4O4 — CID 107347117

IUPAC1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid
SMILESN#Cc1c(Br)cccc1-n1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C11H5BrN4O4/c12-7-2-1-3-8(6(7)4-13)15-5-9(16(19)20)10(14-15)11(17)18/h1-3,5H,(H,17,18)
InChIKeyGKMBCIGTCOASGZ-UHFFFAOYSA-N
MW337.09 g/mol
LogP2.11
Rot. Bonds3

About 1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid

1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid (PubChem CID 107347117) has the molecular formula C11H5BrN4O4 and a molecular weight of 337.09 g/mol. Its IUPAC name is 1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid
PubChem CID107347117
Molecular FormulaC11H5BrN4O4
Molecular Weight337.09 g/mol
Exact Mass335.95
IUPAC Name1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid
SMILESN#Cc1c(Br)cccc1-n1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C11H5BrN4O4/c12-7-2-1-3-8(6(7)4-13)15-5-9(16(19)20)10(14-15)11(17)18/h1-3,5H,(H,17,18)
InChIKeyGKMBCIGTCOASGZ-UHFFFAOYSA-N
XLogP2.11
TPSA122.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.09
LogP ≤ 52.11
H-Bond Donors ≤ 51
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

1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347024
4-bromo-1-(2-nitrophenyl)pyrazole-3-carboxylic acid
CID 116818684
1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid
CID 107346991
1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347122
1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid
CID 107346975
1,4-dinitropyrazole-3-carboxylic acid
CID 19620662
5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63981948
1-imidazo[1,2-a]pyridin-5-yl-4-nitropyrazole-3-carboxylic acid
CID 107347057
1-(2-bromophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43133856
2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile
CID 114887559
1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid
CID 107345584
1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid
CID 107345508

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid (CID 107347117) is 1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid is N#Cc1c(Br)cccc1-n1cc([N+](=O)[O-])c(C(=O)O)n1.
What is the InChIKey of 1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid?
The InChIKey is GKMBCIGTCOASGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrN4O4/c12-7-2-1-3-8(6(7)4-13)15-5-9(16(19)20)10(14-15)11(17)18/h1-3,5H,(H,17,18).
What are the key properties of 1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid?
1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid has a molecular weight of 337.09 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107347117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).