3-chloro-1-(2-cyclopropylethyl)-5-nitropyrazole

C8H10ClN3O2 — CID 145427828

IUPAC3-chloro-1-(2-cyclopropylethyl)-5-nitropyrazole
SMILESO=[N+]([O-])c1cc(Cl)nn1CCC1CC1
InChIInChI=1S/C8H10ClN3O2/c9-7-5-8(12(13)14)11(10-7)4-3-6-1-2-6/h5-6H,1-4H2
InChIKeyHJNCKSBIXKMNLX-UHFFFAOYSA-N
MW215.64 g/mol
LogP2.24
Rot. Bonds4

About 3-chloro-1-(2-cyclopropylethyl)-5-nitropyrazole

3-chloro-1-(2-cyclopropylethyl)-5-nitropyrazole (PubChem CID 145427828) has the molecular formula C8H10ClN3O2 and a molecular weight of 215.64 g/mol. Its IUPAC name is 3-chloro-1-(2-cyclopropylethyl)-5-nitropyrazole.

Molecular Properties

Compound Name3-chloro-1-(2-cyclopropylethyl)-5-nitropyrazole
PubChem CID145427828
Molecular FormulaC8H10ClN3O2
Molecular Weight215.64 g/mol
Exact Mass215.05
IUPAC Name3-chloro-1-(2-cyclopropylethyl)-5-nitropyrazole
SMILESO=[N+]([O-])c1cc(Cl)nn1CCC1CC1
InChIInChI=1S/C8H10ClN3O2/c9-7-5-8(12(13)14)11(10-7)4-3-6-1-2-6/h5-6H,1-4H2
InChIKeyHJNCKSBIXKMNLX-UHFFFAOYSA-N
XLogP2.24
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 52.24
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-(2-cyclopropylethyl)-5-nitropyrazole?
The IUPAC name of 3-chloro-1-(2-cyclopropylethyl)-5-nitropyrazole (CID 145427828) is 3-chloro-1-(2-cyclopropylethyl)-5-nitropyrazole.
What is the SMILES notation for 3-chloro-1-(2-cyclopropylethyl)-5-nitropyrazole?
The canonical SMILES for 3-chloro-1-(2-cyclopropylethyl)-5-nitropyrazole is O=[N+]([O-])c1cc(Cl)nn1CCC1CC1.
What is the InChIKey of 3-chloro-1-(2-cyclopropylethyl)-5-nitropyrazole?
The InChIKey is HJNCKSBIXKMNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O2/c9-7-5-8(12(13)14)11(10-7)4-3-6-1-2-6/h5-6H,1-4H2.
What are the key properties of 3-chloro-1-(2-cyclopropylethyl)-5-nitropyrazole?
3-chloro-1-(2-cyclopropylethyl)-5-nitropyrazole has a molecular weight of 215.64 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-cyclopropylethyl)-5-nitropyrazole is sourced from PubChem (CID 145427828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).