5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole

C7H8ClN3O3 — CID 71743409

IUPAC5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole
SMILESO=[N+]([O-])c1cnn(CC2COC2)c1Cl
InChIInChI=1S/C7H8ClN3O3/c8-7-6(11(12)13)1-9-10(7)2-5-3-14-4-5/h1,5H,2-4H2
InChIKeyKYALKMBPVIHJLL-UHFFFAOYSA-N
MW217.61 g/mol
LogP1.09
Rot. Bonds3

About 5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole

5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole (PubChem CID 71743409) has the molecular formula C7H8ClN3O3 and a molecular weight of 217.61 g/mol. Its IUPAC name is 5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole
PubChem CID71743409
Molecular FormulaC7H8ClN3O3
Molecular Weight217.61 g/mol
Exact Mass217.03
IUPAC Name5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole
SMILESO=[N+]([O-])c1cnn(CC2COC2)c1Cl
InChIInChI=1S/C7H8ClN3O3/c8-7-6(11(12)13)1-9-10(7)2-5-3-14-4-5/h1,5H,2-4H2
InChIKeyKYALKMBPVIHJLL-UHFFFAOYSA-N
XLogP1.09
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.61
LogP ≤ 51.09
H-Bond Donors ≤ 50
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'}

Analyze 5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole
CID 118288854
4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine
CID 63741815
5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole
CID 153281740
4-[1-(5-chloro-4-nitropyrazol-1-yl)-2-methylpropan-2-yl]morpholine
CID 118280743
1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole
CID 139947434
5-chloro-3-nitro-1-(oxolan-3-ylmethyl)pyrazole
CID 145427763
5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile
CID 84656415
5-chloro-4-nitro-1-(oxan-2-yl)pyrazole
CID 90010622
(3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine
CID 162748203
5-chloro-1-(oxan-3-ylmethyl)pyrazol-4-ol
CID 117232364
ethyl 1-(cyclopropylmethyl)-4-nitropyrazole-5-carboxylate
CID 70097090
5-chloro-4-methoxy-1-(oxan-4-ylmethyl)pyrazole
CID 117231984

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole?
The IUPAC name of 5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole (CID 71743409) is 5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole.
What is the SMILES notation for 5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole?
The canonical SMILES for 5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole is O=[N+]([O-])c1cnn(CC2COC2)c1Cl.
What is the InChIKey of 5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole?
The InChIKey is KYALKMBPVIHJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O3/c8-7-6(11(12)13)1-9-10(7)2-5-3-14-4-5/h1,5H,2-4H2.
What are the key properties of 5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole?
5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole has a molecular weight of 217.61 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole is sourced from PubChem (CID 71743409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).