[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate

C17H15FN4O2 — CID 54546334

IUPAC[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate
SMILESCc1nn(C(C)c2ccc(F)cc2)c(-c2ncccn2)c1OC=O
InChIInChI=1S/C17H15FN4O2/c1-11-16(24-10-23)15(17-19-8-3-9-20-17)22(21-11)12(2)13-4-6-14(18)7-5-13/h3-10,12H,1-2H3
InChIKeyZGTVJIDFSNQPNC-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.93
Rot. Bonds5

About [1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate

[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate (PubChem CID 54546334) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is [1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate.

Molecular Properties

Compound Name[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate
PubChem CID54546334
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate
SMILESCc1nn(C(C)c2ccc(F)cc2)c(-c2ncccn2)c1OC=O
InChIInChI=1S/C17H15FN4O2/c1-11-16(24-10-23)15(17-19-8-3-9-20-17)22(21-11)12(2)13-4-6-14(18)7-5-13/h3-10,12H,1-2H3
InChIKeyZGTVJIDFSNQPNC-UHFFFAOYSA-N
XLogP2.93
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate?
The IUPAC name of [1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate (CID 54546334) is [1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate.
What is the SMILES notation for [1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate?
The canonical SMILES for [1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate is Cc1nn(C(C)c2ccc(F)cc2)c(-c2ncccn2)c1OC=O.
What is the InChIKey of [1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate?
The InChIKey is ZGTVJIDFSNQPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c1-11-16(24-10-23)15(17-19-8-3-9-20-17)22(21-11)12(2)13-4-6-14(18)7-5-13/h3-10,12H,1-2H3.
What are the key properties of [1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate?
[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate has a molecular weight of 326.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-fluorophenyl)ethyl]-3-methyl-5-pyrimidin-2-ylpyrazol-4-yl] formate is sourced from PubChem (CID 54546334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).