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

C9H11F4N3 — CID 126818442

IUPAC1-methyl-4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]pyrazole
SMILESCn1cc(CN2CC(F)(F)C(F)(F)C2)cn1
InChIInChI=1S/C9H11F4N3/c1-15-3-7(2-14-15)4-16-5-8(10,11)9(12,13)6-16/h2-3H,4-6H2,1H3
InChIKeyMAVMEJDAOSJOFF-UHFFFAOYSA-N
MW237.20 g/mol
LogP1.51
Rot. Bonds2

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

1-methyl-4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]pyrazole (PubChem CID 126818442) has the molecular formula C9H11F4N3 and a molecular weight of 237.20 g/mol. Its IUPAC name is 1-methyl-4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]pyrazole.

Molecular Properties

Compound Name1-methyl-4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]pyrazole
PubChem CID126818442
Molecular FormulaC9H11F4N3
Molecular Weight237.20 g/mol
Exact Mass237.09
IUPAC Name1-methyl-4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]pyrazole
SMILESCn1cc(CN2CC(F)(F)C(F)(F)C2)cn1
InChIInChI=1S/C9H11F4N3/c1-15-3-7(2-14-15)4-16-5-8(10,11)9(12,13)6-16/h2-3H,4-6H2,1H3
InChIKeyMAVMEJDAOSJOFF-UHFFFAOYSA-N
XLogP1.51
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-methyl-4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]pyrazole?
The IUPAC name of 1-methyl-4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]pyrazole (CID 126818442) is 1-methyl-4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]pyrazole.
What is the SMILES notation for 1-methyl-4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]pyrazole?
The canonical SMILES for 1-methyl-4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]pyrazole is Cn1cc(CN2CC(F)(F)C(F)(F)C2)cn1.
What is the InChIKey of 1-methyl-4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]pyrazole?
The InChIKey is MAVMEJDAOSJOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4N3/c1-15-3-7(2-14-15)4-16-5-8(10,11)9(12,13)6-16/h2-3H,4-6H2,1H3.
What are the key properties of 1-methyl-4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]pyrazole?
1-methyl-4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]pyrazole has a molecular weight of 237.20 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]pyrazole is sourced from PubChem (CID 126818442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).