4-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine

C12H8ClF3N4O — CID 90745637

IUPAC4-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine
SMILESC#CCOc1cc(-n2nc(C(F)(F)F)c(Cl)c2C)ncn1
InChIInChI=1S/C12H8ClF3N4O/c1-3-4-21-9-5-8(17-6-18-9)20-7(2)10(13)11(19-20)12(14,15)16/h1,5-6H,4H2,2H3
InChIKeyVOJXIVWWCPIGIW-UHFFFAOYSA-N
MW316.67 g/mol
LogP2.65
Rot. Bonds3

About 4-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine

4-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine (PubChem CID 90745637) has the molecular formula C12H8ClF3N4O and a molecular weight of 316.67 g/mol. Its IUPAC name is 4-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine.

Molecular Properties

Compound Name4-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine
PubChem CID90745637
Molecular FormulaC12H8ClF3N4O
Molecular Weight316.67 g/mol
Exact Mass316.03
IUPAC Name4-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine
SMILESC#CCOc1cc(-n2nc(C(F)(F)F)c(Cl)c2C)ncn1
InChIInChI=1S/C12H8ClF3N4O/c1-3-4-21-9-5-8(17-6-18-9)20-7(2)10(13)11(19-20)12(14,15)16/h1,5-6H,4H2,2H3
InChIKeyVOJXIVWWCPIGIW-UHFFFAOYSA-N
XLogP2.65
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine?
The IUPAC name of 4-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine (CID 90745637) is 4-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine.
What is the SMILES notation for 4-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine?
The canonical SMILES for 4-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine is C#CCOc1cc(-n2nc(C(F)(F)F)c(Cl)c2C)ncn1.
What is the InChIKey of 4-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine?
The InChIKey is VOJXIVWWCPIGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4O/c1-3-4-21-9-5-8(17-6-18-9)20-7(2)10(13)11(19-20)12(14,15)16/h1,5-6H,4H2,2H3.
What are the key properties of 4-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine?
4-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine has a molecular weight of 316.67 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-6-prop-2-ynoxypyrimidine is sourced from PubChem (CID 90745637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).