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

C10H14F2N4O2 — CID 118288756

IUPAC1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1[C@H]1CCN(CC(F)F)C1
InChIInChI=1S/C10H14F2N4O2/c1-7-9(16(17)18)4-13-15(7)8-2-3-14(5-8)6-10(11)12/h4,8,10H,2-3,5-6H2,1H3/t8-/m0/s1
InChIKeyRJLJKKRLTNZGIJ-QMMMGPOBSA-N
MW260.24 g/mol
LogP1.61
Rot. Bonds4

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

1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-4-nitropyrazole (PubChem CID 118288756) has the molecular formula C10H14F2N4O2 and a molecular weight of 260.24 g/mol. Its IUPAC name is 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-4-nitropyrazole
PubChem CID118288756
Molecular FormulaC10H14F2N4O2
Molecular Weight260.24 g/mol
Exact Mass260.11
IUPAC Name1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1[C@H]1CCN(CC(F)F)C1
InChIInChI=1S/C10H14F2N4O2/c1-7-9(16(17)18)4-13-15(7)8-2-3-14(5-8)6-10(11)12/h4,8,10H,2-3,5-6H2,1H3/t8-/m0/s1
InChIKeyRJLJKKRLTNZGIJ-QMMMGPOBSA-N
XLogP1.61
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 51.61
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-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-4-nitropyrazole?
The IUPAC name of 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-4-nitropyrazole (CID 118288756) is 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-4-nitropyrazole.
What is the SMILES notation for 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-4-nitropyrazole?
The canonical SMILES for 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-4-nitropyrazole is Cc1c([N+](=O)[O-])cnn1[C@H]1CCN(CC(F)F)C1.
What is the InChIKey of 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-4-nitropyrazole?
The InChIKey is RJLJKKRLTNZGIJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14F2N4O2/c1-7-9(16(17)18)4-13-15(7)8-2-3-14(5-8)6-10(11)12/h4,8,10H,2-3,5-6H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-4-nitropyrazole?
1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-4-nitropyrazole has a molecular weight of 260.24 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-4-nitropyrazole is sourced from PubChem (CID 118288756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).