4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine

C16H14FN5O2S — CID 169238665

IUPAC4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine
SMILESCCc1cc(-c2cnn(-c3ccc([N+](=O)[O-])cc3F)c2)nc(SC)n1
InChIInChI=1S/C16H14FN5O2S/c1-3-11-6-14(20-16(19-11)25-2)10-8-18-21(9-10)15-5-4-12(22(23)24)7-13(15)17/h4-9H,3H2,1-2H3
InChIKeyGIMCTIWAXMYSGQ-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.66
Rot. Bonds5

About 4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine

4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine (PubChem CID 169238665) has the molecular formula C16H14FN5O2S and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine
PubChem CID169238665
Molecular FormulaC16H14FN5O2S
Molecular Weight359.39 g/mol
Exact Mass359.09
IUPAC Name4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine
SMILESCCc1cc(-c2cnn(-c3ccc([N+](=O)[O-])cc3F)c2)nc(SC)n1
InChIInChI=1S/C16H14FN5O2S/c1-3-11-6-14(20-16(19-11)25-2)10-8-18-21(9-10)15-5-4-12(22(23)24)7-13(15)17/h4-9H,3H2,1-2H3
InChIKeyGIMCTIWAXMYSGQ-UHFFFAOYSA-N
XLogP3.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine (CID 169238665) is 4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine is CCc1cc(-c2cnn(-c3ccc([N+](=O)[O-])cc3F)c2)nc(SC)n1.
What is the InChIKey of 4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine?
The InChIKey is GIMCTIWAXMYSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O2S/c1-3-11-6-14(20-16(19-11)25-2)10-8-18-21(9-10)15-5-4-12(22(23)24)7-13(15)17/h4-9H,3H2,1-2H3.
What are the key properties of 4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine?
4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine has a molecular weight of 359.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 169238665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).