tert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate

C15H22F3N5O4 — CID 86680103

IUPACtert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate
SMILESCC1CN(c2c([N+](=O)[O-])cnn2CC(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3N5O4/c1-10-8-20(5-6-21(10)13(24)27-14(2,3)4)12-11(23(25)26)7-19-22(12)9-15(16,17)18/h7,10H,5-6,8-9H2,1-4H3
InChIKeyQPIAUWSDNYTHTG-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.80
Rot. Bonds3

About tert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate

tert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate (PubChem CID 86680103) has the molecular formula C15H22F3N5O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate
PubChem CID86680103
Molecular FormulaC15H22F3N5O4
Molecular Weight393.37 g/mol
Exact Mass393.16
IUPAC Nametert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate
SMILESCC1CN(c2c([N+](=O)[O-])cnn2CC(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3N5O4/c1-10-8-20(5-6-21(10)13(24)27-14(2,3)4)12-11(23(25)26)7-19-22(12)9-15(16,17)18/h7,10H,5-6,8-9H2,1-4H3
InChIKeyQPIAUWSDNYTHTG-UHFFFAOYSA-N
XLogP2.80
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate 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

3,3-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464978
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58465091
tert-butyl 6,6-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl(methyl)carbamate
CID 86679990
tert-butyl 6,6-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-ylcarbamate
CID 86679991
tert-butyl 4-(4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxylate
CID 86679993
tert-butyl 6-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-ylcarbamate
CID 86680065
tert-butyl 5-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-ylcarbamate
CID 86680072
tert-butyl (+/-)-4-(4-amino-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)-2-methylpiperazine-1-carboxylate
CID 86680104
tert-butyl 4-(1-cyclopropyl-4-nitro-1H-pyrazol-5-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate
CID 86712992
tert-Butyl 6,6-difluoro-4-(1-methyl-4-nitro-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxylate
CID 86712993
tert-butyl 4-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate
CID 86712994
4-[2-(2,2-Difluoroethyl)-4-nitropyrazol-3-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid
CID 89456539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate (CID 86680103) is tert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate is CC1CN(c2c([N+](=O)[O-])cnn2CC(F)(F)F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate?
The InChIKey is QPIAUWSDNYTHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O4/c1-10-8-20(5-6-21(10)13(24)27-14(2,3)4)12-11(23(25)26)7-19-22(12)9-15(16,17)18/h7,10H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate?
tert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate has a molecular weight of 393.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 86680103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).