1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole

C14H12FN3 — CID 145347379

IUPAC1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole
SMILESC#Cc1nn(-c2cc(F)cc(C3CN3)c2)cc1C
InChIInChI=1S/C14H12FN3/c1-3-13-9(2)8-18(17-13)12-5-10(14-7-16-14)4-11(15)6-12/h1,4-6,8,14,16H,7H2,2H3
InChIKeyNVMRQNQFOBAJOH-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.95
Rot. Bonds2

About 1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole

1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole (PubChem CID 145347379) has the molecular formula C14H12FN3 and a molecular weight of 241.27 g/mol. Its IUPAC name is 1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole.

Molecular Properties

Compound Name1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole
PubChem CID145347379
Molecular FormulaC14H12FN3
Molecular Weight241.27 g/mol
Exact Mass241.10
IUPAC Name1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole
SMILESC#Cc1nn(-c2cc(F)cc(C3CN3)c2)cc1C
InChIInChI=1S/C14H12FN3/c1-3-13-9(2)8-18(17-13)12-5-10(14-7-16-14)4-11(15)6-12/h1,4-6,8,14,16H,7H2,2H3
InChIKeyNVMRQNQFOBAJOH-UHFFFAOYSA-N
XLogP1.95
TPSA39.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole?
The IUPAC name of 1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole (CID 145347379) is 1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole.
What is the SMILES notation for 1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole?
The canonical SMILES for 1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole is C#Cc1nn(-c2cc(F)cc(C3CN3)c2)cc1C.
What is the InChIKey of 1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole?
The InChIKey is NVMRQNQFOBAJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3/c1-3-13-9(2)8-18(17-13)12-5-10(14-7-16-14)4-11(15)6-12/h1,4-6,8,14,16H,7H2,2H3.
What are the key properties of 1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole?
1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole has a molecular weight of 241.27 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aziridin-2-yl)-5-fluorophenyl]-3-ethynyl-4-methylpyrazole is sourced from PubChem (CID 145347379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).