1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole

C9H12F2N4O2 — CID 118288763

IUPAC1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn([C@@H]2CCN(CC(F)F)C2)c1
InChIInChI=1S/C9H12F2N4O2/c10-9(11)6-13-2-1-7(4-13)14-5-8(3-12-14)15(16)17/h3,5,7,9H,1-2,4,6H2/t7-/m1/s1
InChIKeyJVEONYFNDUKWEB-SSDOTTSWSA-N
MW246.22 g/mol
LogP1.30
Rot. Bonds4

About 1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole

1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole (PubChem CID 118288763) has the molecular formula C9H12F2N4O2 and a molecular weight of 246.22 g/mol. Its IUPAC name is 1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole.

Molecular Properties

Compound Name1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole
PubChem CID118288763
Molecular FormulaC9H12F2N4O2
Molecular Weight246.22 g/mol
Exact Mass246.09
IUPAC Name1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn([C@@H]2CCN(CC(F)F)C2)c1
InChIInChI=1S/C9H12F2N4O2/c10-9(11)6-13-2-1-7(4-13)14-5-8(3-12-14)15(16)17/h3,5,7,9H,1-2,4,6H2/t7-/m1/s1
InChIKeyJVEONYFNDUKWEB-SSDOTTSWSA-N
XLogP1.30
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole?
The IUPAC name of 1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole (CID 118288763) is 1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole.
What is the SMILES notation for 1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole?
The canonical SMILES for 1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole is O=[N+]([O-])c1cnn([C@@H]2CCN(CC(F)F)C2)c1.
What is the InChIKey of 1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole?
The InChIKey is JVEONYFNDUKWEB-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12F2N4O2/c10-9(11)6-13-2-1-7(4-13)14-5-8(3-12-14)15(16)17/h3,5,7,9H,1-2,4,6H2/t7-/m1/s1.
What are the key properties of 1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole?
1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole has a molecular weight of 246.22 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole is sourced from PubChem (CID 118288763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).