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

C10H14F3N5O2 — CID 141363084

IUPAC3-methyl-1-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine
SMILESCC1CN(c2c([N+](=O)[O-])cnn2CC(F)(F)F)CCN1
InChIInChI=1S/C10H14F3N5O2/c1-7-5-16(3-2-14-7)9-8(18(19)20)4-15-17(9)6-10(11,12)13/h4,7,14H,2-3,5-6H2,1H3
InChIKeyBTTZWCIFAALLHW-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.15
Rot. Bonds3

About 3-methyl-1-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine

3-methyl-1-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine (PubChem CID 141363084) has the molecular formula C10H14F3N5O2 and a molecular weight of 293.25 g/mol. Its IUPAC name is 3-methyl-1-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine.

Molecular Properties

Compound Name3-methyl-1-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine
PubChem CID141363084
Molecular FormulaC10H14F3N5O2
Molecular Weight293.25 g/mol
Exact Mass293.11
IUPAC Name3-methyl-1-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine
SMILESCC1CN(c2c([N+](=O)[O-])cnn2CC(F)(F)F)CCN1
InChIInChI=1S/C10H14F3N5O2/c1-7-5-16(3-2-14-7)9-8(18(19)20)4-15-17(9)6-10(11,12)13/h4,7,14H,2-3,5-6H2,1H3
InChIKeyBTTZWCIFAALLHW-UHFFFAOYSA-N
XLogP1.15
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
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'}

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Related Compounds

(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
CID 138974069
5-Methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4275264
2,2,2-trifluoro-N-(2-methyl-4-nitropyrazol-3-yl)acetamide
CID 19990250
(S)-5-(3-fluoropyrrolidin-1-yl)-1-methyl-4-nitro-1H-pyrazole
CID 58464744
4-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464755
(R)-5-(3-fluoropyrrolidin-1-yl)-1-methyl-4-nitro-1H-pyrazole
CID 58464854
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 58464884
3,3-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464978
3-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464981
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58465091
5-(3-Fluoropyrrolidin-1-yl)-1-methyl-4-nitropyrazole
CID 67436661
2-[5-(3,3-Difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethanol
CID 70801825

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine?
The IUPAC name of 3-methyl-1-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine (CID 141363084) is 3-methyl-1-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine.
What is the SMILES notation for 3-methyl-1-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine?
The canonical SMILES for 3-methyl-1-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine is CC1CN(c2c([N+](=O)[O-])cnn2CC(F)(F)F)CCN1.
What is the InChIKey of 3-methyl-1-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine?
The InChIKey is BTTZWCIFAALLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O2/c1-7-5-16(3-2-14-7)9-8(18(19)20)4-15-17(9)6-10(11,12)13/h4,7,14H,2-3,5-6H2,1H3.
What are the key properties of 3-methyl-1-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine?
3-methyl-1-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine has a molecular weight of 293.25 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine is sourced from PubChem (CID 141363084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).