3-(4-methylphenyl)-5-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-1H-pyrazole

C15H15F4N3 — CID 141430319

IUPAC3-(4-methylphenyl)-5-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-1H-pyrazole
SMILESCc1ccc(-c2cc(CN3CC(F)(F)C(F)(F)C3)[nH]n2)cc1
InChIInChI=1S/C15H15F4N3/c1-10-2-4-11(5-3-10)13-6-12(20-21-13)7-22-8-14(16,17)15(18,19)9-22/h2-6H,7-9H2,1H3,(H,20,21)
InChIKeyPFCIARUPDHJKDH-UHFFFAOYSA-N
MW313.30 g/mol
LogP3.47
Rot. Bonds3

About 3-(4-methylphenyl)-5-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-1H-pyrazole

3-(4-methylphenyl)-5-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-1H-pyrazole (PubChem CID 141430319) has the molecular formula C15H15F4N3 and a molecular weight of 313.30 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-1H-pyrazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-1H-pyrazole
PubChem CID141430319
Molecular FormulaC15H15F4N3
Molecular Weight313.30 g/mol
Exact Mass313.12
IUPAC Name3-(4-methylphenyl)-5-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-1H-pyrazole
SMILESCc1ccc(-c2cc(CN3CC(F)(F)C(F)(F)C3)[nH]n2)cc1
InChIInChI=1S/C15H15F4N3/c1-10-2-4-11(5-3-10)13-6-12(20-21-13)7-22-8-14(16,17)15(18,19)9-22/h2-6H,7-9H2,1H3,(H,20,21)
InChIKeyPFCIARUPDHJKDH-UHFFFAOYSA-N
XLogP3.47
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-1H-pyrazole?
The IUPAC name of 3-(4-methylphenyl)-5-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-1H-pyrazole (CID 141430319) is 3-(4-methylphenyl)-5-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-1H-pyrazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-1H-pyrazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-1H-pyrazole is Cc1ccc(-c2cc(CN3CC(F)(F)C(F)(F)C3)[nH]n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-1H-pyrazole?
The InChIKey is PFCIARUPDHJKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4N3/c1-10-2-4-11(5-3-10)13-6-12(20-21-13)7-22-8-14(16,17)15(18,19)9-22/h2-6H,7-9H2,1H3,(H,20,21).
What are the key properties of 3-(4-methylphenyl)-5-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-1H-pyrazole?
3-(4-methylphenyl)-5-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-1H-pyrazole has a molecular weight of 313.30 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-1H-pyrazole is sourced from PubChem (CID 141430319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).