4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine

C12H17F3N4O2 — CID 146569970

IUPAC4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine
SMILESCc1cc([N+](=O)[O-])n(CC2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C12H17F3N4O2/c1-9-6-11(19(20)21)18(16-9)7-10-2-4-17(5-3-10)8-12(13,14)15/h6,10H,2-5,7-8H2,1H3
InChIKeyIDFPQNLVTMZZMV-UHFFFAOYSA-N
MW306.29 g/mol
LogP2.37
Rot. Bonds4

About 4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine

4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine (PubChem CID 146569970) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine.

Molecular Properties

Compound Name4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine
PubChem CID146569970
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine
SMILESCc1cc([N+](=O)[O-])n(CC2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C12H17F3N4O2/c1-9-6-11(19(20)21)18(16-9)7-10-2-4-17(5-3-10)8-12(13,14)15/h6,10H,2-5,7-8H2,1H3
InChIKeyIDFPQNLVTMZZMV-UHFFFAOYSA-N
XLogP2.37
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.37
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 4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)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

1-(2,2-difluoroethyl)-3-methyl-5-nitro-1H-pyrazole
CID 25247562
2-Nitro-5-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 86683996
5-(2,2-Difluoroethyl)-2-nitro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 86684002
2-[[1-(2-Fluoroethyl)piperidin-4-yl]methyl]-5-methylpyrazol-3-amine
CID 145427811
5-Methyl-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-3-amine
CID 145427830
4-Fluoro-1-methyl-4-[(3-methyl-5-nitropyrazol-1-yl)methyl]piperidine
CID 145427918
1-(2-Fluoroethyl)-4-[(3-methyl-5-nitropyrazol-1-yl)methyl]piperidine
CID 145427923
2-[(4-Fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-amine
CID 146569374
1-[(3,3-Difluorocyclobutyl)methyl]-5-methyl-3-nitropyrazole
CID 171484697
5-Methyl-3-nitro-1-[3-(trifluoromethyl)cyclobutyl]pyrazole
CID 176068290
1-(4,4-Difluorocyclohexyl)-5-methyl-3-nitropyrazole
CID 176068292
5-methyl-3-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 25247455

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine?
The IUPAC name of 4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine (CID 146569970) is 4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine.
What is the SMILES notation for 4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine?
The canonical SMILES for 4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine is Cc1cc([N+](=O)[O-])n(CC2CCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of 4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine?
The InChIKey is IDFPQNLVTMZZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-9-6-11(19(20)21)18(16-9)7-10-2-4-17(5-3-10)8-12(13,14)15/h6,10H,2-5,7-8H2,1H3.
What are the key properties of 4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine?
4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine has a molecular weight of 306.29 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-5-nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidine is sourced from PubChem (CID 146569970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).