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

C15H22F3N5O3 — CID 89484180

IUPACtert-butyl 2-methyl-4-[4-nitroso-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate
SMILESCC1CN(c2c(N=O)cnn2CC(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3N5O3/c1-10-8-21(5-6-22(10)13(24)26-14(2,3)4)12-11(20-25)7-19-23(12)9-15(16,17)18/h7,10H,5-6,8-9H2,1-4H3
InChIKeyHJSFHSPHNPUCFQ-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.29
Rot. Bonds3

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

tert-butyl 2-methyl-4-[4-nitroso-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate (PubChem CID 89484180) has the molecular formula C15H22F3N5O3 and a molecular weight of 377.37 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-[4-nitroso-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-[4-nitroso-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate
PubChem CID89484180
Molecular FormulaC15H22F3N5O3
Molecular Weight377.37 g/mol
Exact Mass377.17
IUPAC Nametert-butyl 2-methyl-4-[4-nitroso-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate
SMILESCC1CN(c2c(N=O)cnn2CC(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3N5O3/c1-10-8-21(5-6-22(10)13(24)26-14(2,3)4)12-11(20-25)7-19-23(12)9-15(16,17)18/h7,10H,5-6,8-9H2,1-4H3
InChIKeyHJSFHSPHNPUCFQ-UHFFFAOYSA-N
XLogP3.29
TPSA80.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
1-methyl-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazole-4-diazonium
CID 134499790
tert-butyl 2-methyl-4-(2-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 89484186
tert-butyl (2S)-2-methyl-4-(2-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 134500707
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl (2S)-4-(6-amino-5-methyl-3-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 168888213
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 67371513
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-[4-nitroso-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-[4-nitroso-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate (CID 89484180) is tert-butyl 2-methyl-4-[4-nitroso-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-[4-nitroso-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-[4-nitroso-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate is CC1CN(c2c(N=O)cnn2CC(F)(F)F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-4-[4-nitroso-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate?
The InChIKey is HJSFHSPHNPUCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O3/c1-10-8-21(5-6-22(10)13(24)26-14(2,3)4)12-11(20-25)7-19-23(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-nitroso-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate?
tert-butyl 2-methyl-4-[4-nitroso-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate has a molecular weight of 377.37 g/mol, XLogP of 3.29, 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-nitroso-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 89484180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).