3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C11H14F3N5O3 — CID 56788512

IUPAC3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(Cn1cc([N+](=O)[O-])cn1)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C11H14F3N5O3/c1-16(7-18-5-8(4-15-18)19(21)22)9-2-3-17(10(9)20)6-11(12,13)14/h4-5,9H,2-3,6-7H2,1H3
InChIKeyOHUXTOPNZXLJKU-UHFFFAOYSA-N
MW321.26 g/mol
LogP0.84
Rot. Bonds5

About 3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 56788512) has the molecular formula C11H14F3N5O3 and a molecular weight of 321.26 g/mol. Its IUPAC name is 3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID56788512
Molecular FormulaC11H14F3N5O3
Molecular Weight321.26 g/mol
Exact Mass321.10
IUPAC Name3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(Cn1cc([N+](=O)[O-])cn1)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C11H14F3N5O3/c1-16(7-18-5-8(4-15-18)19(21)22)9-2-3-17(10(9)20)6-11(12,13)14/h4-5,9H,2-3,6-7H2,1H3
InChIKeyOHUXTOPNZXLJKU-UHFFFAOYSA-N
XLogP0.84
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 50.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 56788512) is 3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CN(Cn1cc([N+](=O)[O-])cn1)C1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is OHUXTOPNZXLJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O3/c1-16(7-18-5-8(4-15-18)19(21)22)9-2-3-17(10(9)20)6-11(12,13)14/h4-5,9H,2-3,6-7H2,1H3.
What are the key properties of 3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 321.26 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 56788512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).