4-chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid

C7H8ClN3O4 — CID 19619921

IUPAC4-chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc([N+](=O)[O-])c(Cl)c1C(=O)O
InChIInChI=1S/C7H8ClN3O4/c1-3(2)10-5(7(12)13)4(8)6(9-10)11(14)15/h3H,1-2H3,(H,12,13)
InChIKeyRIMNSDBJMNZNJP-UHFFFAOYSA-N
MW233.61 g/mol
LogP1.72
Rot. Bonds3

About 4-chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid

4-chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 19619921) has the molecular formula C7H8ClN3O4 and a molecular weight of 233.61 g/mol. Its IUPAC name is 4-chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID19619921
Molecular FormulaC7H8ClN3O4
Molecular Weight233.61 g/mol
Exact Mass233.02
IUPAC Name4-chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)n1nc([N+](=O)[O-])c(Cl)c1C(=O)O
InChIInChI=1S/C7H8ClN3O4/c1-3(2)10-5(7(12)13)4(8)6(9-10)11(14)15/h3H,1-2H3,(H,12,13)
InChIKeyRIMNSDBJMNZNJP-UHFFFAOYSA-N
XLogP1.72
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.61
LogP ≤ 51.72
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

1-methyl-3-nitro-1H-pyrazole-5-carboxylic acid
CID 5200387
4-chloro-1-methyl-3-nitro-1H-pyrazole-5-carboxylic acid
CID 12845034
3-Nitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid
CID 171665685
1-(carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
CID 7174571
4-Chloro-1-methyl-5-nitro-1H-pyrazole-3-carboxylic acid
CID 12845036
4-bromo-1-methyl-3-nitro-1H-pyrazole-5-carboxylic acid
CID 12845033
1-ethyl-3-nitro-1H-pyrazole-5-carboxylic acid
CID 19619911
1-Isopropyl-3-nitro-1H-pyrazole-5-carboxylic acid
CID 19619914
1-(2-Methylpropyl)-3-nitropyrazole-5-carboxylic acid
CID 19619916
3-Nitro-1-prop-2-enylpyrazole-5-carboxylic acid
CID 163228111
1-(2-Methoxyethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
CID 163228424
Methyl 4-chloro-1-methyl-3-nitropyrazole-5-carboxylate
CID 163501787

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 4-chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid (CID 19619921) is 4-chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid is CC(C)n1nc([N+](=O)[O-])c(Cl)c1C(=O)O.
What is the InChIKey of 4-chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is RIMNSDBJMNZNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O4/c1-3(2)10-5(7(12)13)4(8)6(9-10)11(14)15/h3H,1-2H3,(H,12,13).
What are the key properties of 4-chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid?
4-chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 233.61 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-1-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19619921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).