1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole

C20H18FN3 — CID 58757359

IUPAC1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole
SMILES[C-]#[N+]c1cccc(-c2cc(CCc3ccc(F)cc3)nn2CC)c1
InChIInChI=1S/C20H18FN3/c1-3-24-20(16-5-4-6-18(13-16)22-2)14-19(23-24)12-9-15-7-10-17(21)11-8-15/h4-8,10-11,13-14H,3,9,12H2,1H3
InChIKeyXGXIKJBVEWJWEL-UHFFFAOYSA-N
MW319.38 g/mol
LogP5.05
Rot. Bonds5

About 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole (PubChem CID 58757359) has the molecular formula C20H18FN3 and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole
PubChem CID58757359
Molecular FormulaC20H18FN3
Molecular Weight319.38 g/mol
Exact Mass319.15
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole
SMILES[C-]#[N+]c1cccc(-c2cc(CCc3ccc(F)cc3)nn2CC)c1
InChIInChI=1S/C20H18FN3/c1-3-24-20(16-5-4-6-18(13-16)22-2)14-19(23-24)12-9-15-7-10-17(21)11-8-15/h4-8,10-11,13-14H,3,9,12H2,1H3
InChIKeyXGXIKJBVEWJWEL-UHFFFAOYSA-N
XLogP5.05
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.38
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole (CID 58757359) is 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole is [C-]#[N+]c1cccc(-c2cc(CCc3ccc(F)cc3)nn2CC)c1.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole?
The InChIKey is XGXIKJBVEWJWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3/c1-3-24-20(16-5-4-6-18(13-16)22-2)14-19(23-24)12-9-15-7-10-17(21)11-8-15/h4-8,10-11,13-14H,3,9,12H2,1H3.
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole?
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole has a molecular weight of 319.38 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole is sourced from PubChem (CID 58757359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).