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

C11H14F3N5O3 — CID 95623466

IUPAC(3R)-3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(Cn1cc([N+](=O)[O-])cn1)[C@@H]1CCN(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/t9-/m1/s1
InChIKeyOHUXTOPNZXLJKU-SECBINFHSA-N
MW321.26 g/mol
LogP0.84
Rot. Bonds5

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

(3R)-3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 95623466) has the molecular formula C11H14F3N5O3 and a molecular weight of 321.26 g/mol. Its IUPAC name is (3R)-3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID95623466
Molecular FormulaC11H14F3N5O3
Molecular Weight321.26 g/mol
Exact Mass321.10
IUPAC Name(3R)-3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(Cn1cc([N+](=O)[O-])cn1)[C@@H]1CCN(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/t9-/m1/s1
InChIKeyOHUXTOPNZXLJKU-SECBINFHSA-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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Related Compounds

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CID 169172610
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CID 169172785
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CID 169172853
CID 169172853
CID 175417368
CID 175417368
CID 4916126
CID 4916126
CID 56788512
CID 56788512
CID 84590609
CID 84590609
CID 84597497
CID 84597497
CID 86834250
CID 86834250
CID 95623467
CID 95623467

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 95623466) is (3R)-3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CN(Cn1cc([N+](=O)[O-])cn1)[C@@H]1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of (3R)-3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is OHUXTOPNZXLJKU-SECBINFHSA-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/t9-/m1/s1.
What are the key properties of (3R)-3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3R)-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 (3R)-3-[methyl-[(4-nitropyrazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 95623466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).