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

C5H4ClN3O4 — CID 12845036

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

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

4-chloro-1-methyl-5-nitropyrazole-3-carboxylic acid (PubChem CID 12845036) has the molecular formula C5H4ClN3O4 and a molecular weight of 205.56 g/mol. Its IUPAC name is 4-chloro-1-methyl-5-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-methyl-5-nitropyrazole-3-carboxylic acid
PubChem CID12845036
Molecular FormulaC5H4ClN3O4
Molecular Weight205.56 g/mol
Exact Mass204.99
IUPAC Name4-chloro-1-methyl-5-nitropyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C5H4ClN3O4/c1-8-4(9(12)13)2(6)3(7-8)5(10)11/h1H3,(H,10,11)
InChIKeyGEHJKBYOHZYGAU-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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Related Compounds

4-chloro-1-methyl-3-nitro-1H-pyrazole-5-carboxylic acid
CID 12845034
1-methyl-5-nitro-1H-pyrazole-3-carboxylic acid
CID 25248697
4-Bromo-1-methyl-5-nitropyrazole-3-carboxylic acid
CID 1242244
4-bromo-1-methyl-3-nitro-1H-pyrazole-5-carboxylic acid
CID 12845033
Methyl 4-chloro-1-methyl-3-nitropyrazole-5-carboxylate
CID 163501787
4-Chloro-1-ethyl-3-nitropyrazole-5-carboxylic acid
CID 19619918
4-Chloro-3-nitro-1-propylpyrazole-5-carboxylic acid
CID 19619919
1-Butyl-4-chloro-3-nitropyrazole-5-carboxylic acid
CID 19619920
4-Chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 19619921
1-Butan-2-yl-4-chloro-3-nitropyrazole-5-carboxylic acid
CID 19619922
4-Chloro-1-(2-methylpropyl)-3-nitro-1H-pyrazole-5-carboxylic acid
CID 19619923
4-Chloro-1-cyclopentyl-3-nitropyrazole-5-carboxylic acid
CID 19619924

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-5-nitropyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-methyl-5-nitropyrazole-3-carboxylic acid (CID 12845036) is 4-chloro-1-methyl-5-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-methyl-5-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-methyl-5-nitropyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-methyl-5-nitropyrazole-3-carboxylic acid?
The InChIKey is GEHJKBYOHZYGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN3O4/c1-8-4(9(12)13)2(6)3(7-8)5(10)11/h1H3,(H,10,11).
What are the key properties of 4-chloro-1-methyl-5-nitropyrazole-3-carboxylic acid?
4-chloro-1-methyl-5-nitropyrazole-3-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-5-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 12845036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).