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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Related Compounds

4-Chloro-6-(difluoromethoxy)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine
CID 132207724
4-[3-(Trifluoromethyl)-5-methyl-1H-pyrazole-1-yl]-6-(3-butynyloxy)pyrimidine
CID 102132806
4-[3-(Trifluoromethyl)-5-methyl-1H-pyrazole-1-yl]-6-(2-propynyloxy)pyrimidine
CID 102132807
4-But-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 102132808
4-Prop-2-ynoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 102132809
4-Chloro-2-(trifluoromethyl)-6-(1,3,5-trimethylpyrazol-4-yl)oxypyrimidine
CID 106766811
4-But-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 122375482
4-[3-Methyl-5-(trifluoromethyl)pyrazol-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine
CID 122375484
4-(3,5-Dimethyl-1H-pyrazol-1-yl)-6-ethoxypyrimidine
CID 791107
1-(6-Ethoxypyrimidin-4-yl)-3,5-dimethylpyrazol-4-amine
CID 66320353
3,5-Dimethyl-1-(6-propan-2-yloxypyrimidin-4-yl)pyrazol-4-amine
CID 66332027
3,5-Dimethyl-1-(6-propoxypyrimidin-4-yl)pyrazol-4-amine
CID 66332594

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).