4-chloro-1-methyl-3-nitropyrazole-5-carboxylic acid

C5H4ClN3O4 — CID 12845034

IUPAC4-chloro-1-methyl-3-nitropyrazole-5-carboxylic acid
SMILESCn1nc([N+](=O)[O-])c(Cl)c1C(=O)O
InChIInChI=1S/C5H4ClN3O4/c1-8-3(5(10)11)2(6)4(7-8)9(12)13/h1H3,(H,10,11)
InChIKeyZIBFUEQMNQITNU-UHFFFAOYSA-N
MW205.56 g/mol
LogP0.68
Rot. Bonds2

About 4-chloro-1-methyl-3-nitropyrazole-5-carboxylic acid

4-chloro-1-methyl-3-nitropyrazole-5-carboxylic acid (PubChem CID 12845034) has the molecular formula C5H4ClN3O4 and a molecular weight of 205.56 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-methyl-3-nitropyrazole-5-carboxylic acid
PubChem CID12845034
Molecular FormulaC5H4ClN3O4
Molecular Weight205.56 g/mol
Exact Mass204.99
IUPAC Name4-chloro-1-methyl-3-nitropyrazole-5-carboxylic acid
SMILESCn1nc([N+](=O)[O-])c(Cl)c1C(=O)O
InChIInChI=1S/C5H4ClN3O4/c1-8-3(5(10)11)2(6)4(7-8)9(12)13/h1H3,(H,10,11)
InChIKeyZIBFUEQMNQITNU-UHFFFAOYSA-N
XLogP0.68
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.56
LogP ≤ 50.68
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-3-nitropyrazole-5-carboxylic acid?
The IUPAC name of 4-chloro-1-methyl-3-nitropyrazole-5-carboxylic acid (CID 12845034) is 4-chloro-1-methyl-3-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-1-methyl-3-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-1-methyl-3-nitropyrazole-5-carboxylic acid is Cn1nc([N+](=O)[O-])c(Cl)c1C(=O)O.
What is the InChIKey of 4-chloro-1-methyl-3-nitropyrazole-5-carboxylic acid?
The InChIKey is ZIBFUEQMNQITNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN3O4/c1-8-3(5(10)11)2(6)4(7-8)9(12)13/h1H3,(H,10,11).
What are the key properties of 4-chloro-1-methyl-3-nitropyrazole-5-carboxylic acid?
4-chloro-1-methyl-3-nitropyrazole-5-carboxylic acid has a molecular weight of 205.56 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 12845034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).