3-chloro-1-ethyl-4-nitropyrazole

C5H6ClN3O2 — CID 118270413

IUPAC3-chloro-1-ethyl-4-nitropyrazole
SMILESCCn1cc([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C5H6ClN3O2/c1-2-8-3-4(9(10)11)5(6)7-8/h3H,2H2,1H3
InChIKeyCRIFOUWLJKJLPS-UHFFFAOYSA-N
MW175.58 g/mol
LogP1.46
Rot. Bonds2

About 3-chloro-1-ethyl-4-nitropyrazole

3-chloro-1-ethyl-4-nitropyrazole (PubChem CID 118270413) has the molecular formula C5H6ClN3O2 and a molecular weight of 175.58 g/mol. Its IUPAC name is 3-chloro-1-ethyl-4-nitropyrazole.

Molecular Properties

Compound Name3-chloro-1-ethyl-4-nitropyrazole
PubChem CID118270413
Molecular FormulaC5H6ClN3O2
Molecular Weight175.58 g/mol
Exact Mass175.01
IUPAC Name3-chloro-1-ethyl-4-nitropyrazole
SMILESCCn1cc([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C5H6ClN3O2/c1-2-8-3-4(9(10)11)5(6)7-8/h3H,2H2,1H3
InChIKeyCRIFOUWLJKJLPS-UHFFFAOYSA-N
XLogP1.46
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.58
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-chloro-1-ethyl-4-nitropyrazole?
The IUPAC name of 3-chloro-1-ethyl-4-nitropyrazole (CID 118270413) is 3-chloro-1-ethyl-4-nitropyrazole.
What is the SMILES notation for 3-chloro-1-ethyl-4-nitropyrazole?
The canonical SMILES for 3-chloro-1-ethyl-4-nitropyrazole is CCn1cc([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of 3-chloro-1-ethyl-4-nitropyrazole?
The InChIKey is CRIFOUWLJKJLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN3O2/c1-2-8-3-4(9(10)11)5(6)7-8/h3H,2H2,1H3.
What are the key properties of 3-chloro-1-ethyl-4-nitropyrazole?
3-chloro-1-ethyl-4-nitropyrazole has a molecular weight of 175.58 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-ethyl-4-nitropyrazole is sourced from PubChem (CID 118270413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).