3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole

C8H10ClN3O3 — CID 165493211

IUPAC3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole
SMILESO=[N+]([O-])c1c(Cl)n[nH]c1C1CCOCC1
InChIInChI=1S/C8H10ClN3O3/c9-8-7(12(13)14)6(10-11-8)5-1-3-15-4-2-5/h5H,1-4H2,(H,10,11)
InChIKeyGZOJCWNJQXBWOJ-UHFFFAOYSA-N
MW231.64 g/mol
LogP1.87
Rot. Bonds2

About 3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole

3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole (PubChem CID 165493211) has the molecular formula C8H10ClN3O3 and a molecular weight of 231.64 g/mol. Its IUPAC name is 3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole.

Molecular Properties

Compound Name3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole
PubChem CID165493211
Molecular FormulaC8H10ClN3O3
Molecular Weight231.64 g/mol
Exact Mass231.04
IUPAC Name3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole
SMILESO=[N+]([O-])c1c(Cl)n[nH]c1C1CCOCC1
InChIInChI=1S/C8H10ClN3O3/c9-8-7(12(13)14)6(10-11-8)5-1-3-15-4-2-5/h5H,1-4H2,(H,10,11)
InChIKeyGZOJCWNJQXBWOJ-UHFFFAOYSA-N
XLogP1.87
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 51.87
H-Bond Donors ≤ 51
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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Related Compounds

3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole
CID 65334530
4-bromo-5-(oxan-4-yl)-1H-pyrazole
CID 83711956
[5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazol-4-yl]methanol
CID 121213089
3-chloro-5-nitro-4-piperidin-1-yl-1H-pyridazin-6-one
CID 170959013
4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole
CID 121213131
2-chloro-4,6-dicyclopropyl-3-nitropyridine
CID 164662694
4-ethyl-5-(oxan-4-yl)-1H-pyrazol-3-amine
CID 62906383
2,4-dichloro-6-cyclopropyl-5-nitropyrimidine
CID 24903888
N-(3-chloro-2-nitrophenyl)oxan-4-amine
CID 104835729
3-(oxan-4-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine;hydrochloride
CID 171323002
5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde
CID 82409142
(3-cyclopropyl-4-nitro-1H-pyrazol-5-yl)methanamine
CID 82503920

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole?
The IUPAC name of 3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole (CID 165493211) is 3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole.
What is the SMILES notation for 3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole?
The canonical SMILES for 3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole is O=[N+]([O-])c1c(Cl)n[nH]c1C1CCOCC1.
What is the InChIKey of 3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole?
The InChIKey is GZOJCWNJQXBWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O3/c9-8-7(12(13)14)6(10-11-8)5-1-3-15-4-2-5/h5H,1-4H2,(H,10,11).
What are the key properties of 3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole?
3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole has a molecular weight of 231.64 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole is sourced from PubChem (CID 165493211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).