1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid

C8H4BrN5O4 — CID 107346975

IUPAC1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ncc(Br)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4BrN5O4/c9-4-1-10-8(11-2-4)13-3-5(14(17)18)6(12-13)7(15)16/h1-3H,(H,15,16)
InChIKeyDIILKVCVOUSABY-UHFFFAOYSA-N
MW314.06 g/mol
LogP1.03
Rot. Bonds3

About 1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid

1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid (PubChem CID 107346975) has the molecular formula C8H4BrN5O4 and a molecular weight of 314.06 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid
PubChem CID107346975
Molecular FormulaC8H4BrN5O4
Molecular Weight314.06 g/mol
Exact Mass312.94
IUPAC Name1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ncc(Br)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4BrN5O4/c9-4-1-10-8(11-2-4)13-3-5(14(17)18)6(12-13)7(15)16/h1-3H,(H,15,16)
InChIKeyDIILKVCVOUSABY-UHFFFAOYSA-N
XLogP1.03
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.06
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-dinitropyrazole-3-carboxylic acid
CID 19620662
4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid
CID 107347095
1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347117
1-(4-ethyl-3-oxopyrazin-2-yl)-4-nitropyrazole-3-carboxylic acid
CID 107347104
1-imidazo[1,2-a]pyridin-5-yl-4-nitropyrazole-3-carboxylic acid
CID 107347057
1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid
CID 107347128
1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid
CID 107346991
4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573
4-bromo-1-(2-nitrophenyl)pyrazole-3-carboxylic acid
CID 116818684
4-nitro-1-thieno[3,2-c]pyridin-4-ylpyrazole-3-carboxylic acid
CID 107346999
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid
CID 107347083

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid (CID 107346975) is 1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ncc(Br)cn2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid?
The InChIKey is DIILKVCVOUSABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN5O4/c9-4-1-10-8(11-2-4)13-3-5(14(17)18)6(12-13)7(15)16/h1-3H,(H,15,16).
What are the key properties of 1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid?
1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid has a molecular weight of 314.06 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107346975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).