(3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine

C12H18N4O3 — CID 162748013

IUPAC(3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
SMILESC[C@@H]1CN(C2COC2)CC[C@@H]1n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H18N4O3/c1-9-5-14(11-7-19-8-11)3-2-12(9)15-6-10(4-13-15)16(17)18/h4,6,9,11-12H,2-3,5,7-8H2,1H3/t9-,12+/m1/s1
InChIKeyWWUVOTQCADYKJB-SKDRFNHKSA-N
MW266.30 g/mol
LogP1.07
Rot. Bonds3

About (3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine

(3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine (PubChem CID 162748013) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine.

Molecular Properties

Compound Name(3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
PubChem CID162748013
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name(3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
SMILESC[C@@H]1CN(C2COC2)CC[C@@H]1n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H18N4O3/c1-9-5-14(11-7-19-8-11)3-2-12(9)15-6-10(4-13-15)16(17)18/h4,6,9,11-12H,2-3,5,7-8H2,1H3/t9-,12+/m1/s1
InChIKeyWWUVOTQCADYKJB-SKDRFNHKSA-N
XLogP1.07
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine 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

3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
CID 118288788
(3R,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-ethynyl-1-(oxetan-3-yl)piperidine
CID 162748203
tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 177197342
N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine
CID 121419975
1-(cyclohexylmethyl)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine
CID 175587738
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
1-(cyclopropylmethyl)-4-(4-nitropyrazol-1-yl)piperidine
CID 155280191
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
4-(4-nitropyrazol-1-yl)pyrrolidin-3-ol
CID 63705005
4-(4-nitropyrazol-1-yl)-1-(2,3,3-trifluoropropyl)piperidine
CID 175357938
1-(1-methylpyrazol-4-yl)-3-(4-nitropyrazol-1-yl)pyrrolidin-2-one
CID 86771294
2-methyl-1-[3-(4-nitropyrazol-1-yl)azetidin-1-yl]propan-2-ol
CID 142395517

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine?
The IUPAC name of (3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine (CID 162748013) is (3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine.
What is the SMILES notation for (3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine?
The canonical SMILES for (3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine is C[C@@H]1CN(C2COC2)CC[C@@H]1n1cc([N+](=O)[O-])cn1.
What is the InChIKey of (3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine?
The InChIKey is WWUVOTQCADYKJB-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-9-5-14(11-7-19-8-11)3-2-12(9)15-6-10(4-13-15)16(17)18/h4,6,9,11-12H,2-3,5,7-8H2,1H3/t9-,12+/m1/s1.
What are the key properties of (3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine?
(3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine has a molecular weight of 266.30 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine is sourced from PubChem (CID 162748013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).