5-[4-(chloromethyl)-3-methoxypyrazol-1-yl]-2-(trifluoromethyl)pyrimidine

C10H8ClF3N4O — CID 122456095

IUPAC5-[4-(chloromethyl)-3-methoxypyrazol-1-yl]-2-(trifluoromethyl)pyrimidine
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CCl
InChIInChI=1S/C10H8ClF3N4O/c1-19-8-6(2-11)5-18(17-8)7-3-15-9(16-4-7)10(12,13)14/h3-5H,2H2,1H3
InChIKeyPFBVUJYWKTZRCO-UHFFFAOYSA-N
MW292.65 g/mol
LogP2.43
Rot. Bonds3

About 5-[4-(chloromethyl)-3-methoxypyrazol-1-yl]-2-(trifluoromethyl)pyrimidine

5-[4-(chloromethyl)-3-methoxypyrazol-1-yl]-2-(trifluoromethyl)pyrimidine (PubChem CID 122456095) has the molecular formula C10H8ClF3N4O and a molecular weight of 292.65 g/mol. Its IUPAC name is 5-[4-(chloromethyl)-3-methoxypyrazol-1-yl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(chloromethyl)-3-methoxypyrazol-1-yl]-2-(trifluoromethyl)pyrimidine
PubChem CID122456095
Molecular FormulaC10H8ClF3N4O
Molecular Weight292.65 g/mol
Exact Mass292.03
IUPAC Name5-[4-(chloromethyl)-3-methoxypyrazol-1-yl]-2-(trifluoromethyl)pyrimidine
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CCl
InChIInChI=1S/C10H8ClF3N4O/c1-19-8-6(2-11)5-18(17-8)7-3-15-9(16-4-7)10(12,13)14/h3-5H,2H2,1H3
InChIKeyPFBVUJYWKTZRCO-UHFFFAOYSA-N
XLogP2.43
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.65
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(chloromethyl)-3-methoxypyrazol-1-yl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[4-(chloromethyl)-3-methoxypyrazol-1-yl]-2-(trifluoromethyl)pyrimidine (CID 122456095) is 5-[4-(chloromethyl)-3-methoxypyrazol-1-yl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[4-(chloromethyl)-3-methoxypyrazol-1-yl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[4-(chloromethyl)-3-methoxypyrazol-1-yl]-2-(trifluoromethyl)pyrimidine is COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CCl.
What is the InChIKey of 5-[4-(chloromethyl)-3-methoxypyrazol-1-yl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is PFBVUJYWKTZRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N4O/c1-19-8-6(2-11)5-18(17-8)7-3-15-9(16-4-7)10(12,13)14/h3-5H,2H2,1H3.
What are the key properties of 5-[4-(chloromethyl)-3-methoxypyrazol-1-yl]-2-(trifluoromethyl)pyrimidine?
5-[4-(chloromethyl)-3-methoxypyrazol-1-yl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 292.65 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(chloromethyl)-3-methoxypyrazol-1-yl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 122456095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).