5-chloro-1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole

C9H11ClF2N4O2 — CID 118288747

IUPAC5-chloro-1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn([C@H]2CCN(CC(F)F)C2)c1Cl
InChIInChI=1S/C9H11ClF2N4O2/c10-9-7(16(17)18)3-13-15(9)6-1-2-14(4-6)5-8(11)12/h3,6,8H,1-2,4-5H2/t6-/m0/s1
InChIKeyMFNVTIHUVCIQBQ-LURJTMIESA-N
MW280.66 g/mol
LogP1.96
Rot. Bonds4

About 5-chloro-1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole

5-chloro-1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole (PubChem CID 118288747) has the molecular formula C9H11ClF2N4O2 and a molecular weight of 280.66 g/mol. Its IUPAC name is 5-chloro-1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole.

Molecular Properties

Compound Name5-chloro-1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole
PubChem CID118288747
Molecular FormulaC9H11ClF2N4O2
Molecular Weight280.66 g/mol
Exact Mass280.05
IUPAC Name5-chloro-1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn([C@H]2CCN(CC(F)F)C2)c1Cl
InChIInChI=1S/C9H11ClF2N4O2/c10-9-7(16(17)18)3-13-15(9)6-1-2-14(4-6)5-8(11)12/h3,6,8H,1-2,4-5H2/t6-/m0/s1
InChIKeyMFNVTIHUVCIQBQ-LURJTMIESA-N
XLogP1.96
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.66
LogP ≤ 51.96
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 5-chloro-1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole?
The IUPAC name of 5-chloro-1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole (CID 118288747) is 5-chloro-1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole.
What is the SMILES notation for 5-chloro-1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole?
The canonical SMILES for 5-chloro-1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole is O=[N+]([O-])c1cnn([C@H]2CCN(CC(F)F)C2)c1Cl.
What is the InChIKey of 5-chloro-1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole?
The InChIKey is MFNVTIHUVCIQBQ-LURJTMIESA-N. The full InChI is InChI=1S/C9H11ClF2N4O2/c10-9-7(16(17)18)3-13-15(9)6-1-2-14(4-6)5-8(11)12/h3,6,8H,1-2,4-5H2/t6-/m0/s1.
What are the key properties of 5-chloro-1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole?
5-chloro-1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole has a molecular weight of 280.66 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole is sourced from PubChem (CID 118288747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).