4-chloro-1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid

C8H10ClN3O4 — CID 19619923

IUPAC4-chloro-1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid
SMILESCC(C)Cn1nc([N+](=O)[O-])c(Cl)c1C(=O)O
InChIInChI=1S/C8H10ClN3O4/c1-4(2)3-11-6(8(13)14)5(9)7(10-11)12(15)16/h4H,3H2,1-2H3,(H,13,14)
InChIKeyLMAXWQVQTNQZMO-UHFFFAOYSA-N
MW247.64 g/mol
LogP1.80
Rot. Bonds4

About 4-chloro-1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid

4-chloro-1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid (PubChem CID 19619923) has the molecular formula C8H10ClN3O4 and a molecular weight of 247.64 g/mol. Its IUPAC name is 4-chloro-1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid
PubChem CID19619923
Molecular FormulaC8H10ClN3O4
Molecular Weight247.64 g/mol
Exact Mass247.04
IUPAC Name4-chloro-1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid
SMILESCC(C)Cn1nc([N+](=O)[O-])c(Cl)c1C(=O)O
InChIInChI=1S/C8H10ClN3O4/c1-4(2)3-11-6(8(13)14)5(9)7(10-11)12(15)16/h4H,3H2,1-2H3,(H,13,14)
InChIKeyLMAXWQVQTNQZMO-UHFFFAOYSA-N
XLogP1.80
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 51.80
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-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid?
The IUPAC name of 4-chloro-1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid (CID 19619923) is 4-chloro-1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid is CC(C)Cn1nc([N+](=O)[O-])c(Cl)c1C(=O)O.
What is the InChIKey of 4-chloro-1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid?
The InChIKey is LMAXWQVQTNQZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O4/c1-4(2)3-11-6(8(13)14)5(9)7(10-11)12(15)16/h4H,3H2,1-2H3,(H,13,14).
What are the key properties of 4-chloro-1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid?
4-chloro-1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid has a molecular weight of 247.64 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 19619923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).