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

C12H12ClF3N4 — CID 62088164

IUPAC4-(chloromethyl)-2-propan-2-yl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
SMILESCC(C)c1ncc(-n2ccc(C(F)(F)F)n2)c(CCl)n1
InChIInChI=1S/C12H12ClF3N4/c1-7(2)11-17-6-9(8(5-13)18-11)20-4-3-10(19-20)12(14,15)16/h3-4,6-7H,5H2,1-2H3
InChIKeyGWCGROLMUDNZTQ-UHFFFAOYSA-N
MW304.70 g/mol
LogP3.54
Rot. Bonds3

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

4-(chloromethyl)-2-propan-2-yl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine (PubChem CID 62088164) has the molecular formula C12H12ClF3N4 and a molecular weight of 304.70 g/mol. Its IUPAC name is 4-(chloromethyl)-2-propan-2-yl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-2-propan-2-yl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
PubChem CID62088164
Molecular FormulaC12H12ClF3N4
Molecular Weight304.70 g/mol
Exact Mass304.07
IUPAC Name4-(chloromethyl)-2-propan-2-yl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
SMILESCC(C)c1ncc(-n2ccc(C(F)(F)F)n2)c(CCl)n1
InChIInChI=1S/C12H12ClF3N4/c1-7(2)11-17-6-9(8(5-13)18-11)20-4-3-10(19-20)12(14,15)16/h3-4,6-7H,5H2,1-2H3
InChIKeyGWCGROLMUDNZTQ-UHFFFAOYSA-N
XLogP3.54
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(chloromethyl)-2-propan-2-yl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
The IUPAC name of 4-(chloromethyl)-2-propan-2-yl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine (CID 62088164) is 4-(chloromethyl)-2-propan-2-yl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine.
What is the SMILES notation for 4-(chloromethyl)-2-propan-2-yl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
The canonical SMILES for 4-(chloromethyl)-2-propan-2-yl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine is CC(C)c1ncc(-n2ccc(C(F)(F)F)n2)c(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-2-propan-2-yl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
The InChIKey is GWCGROLMUDNZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4/c1-7(2)11-17-6-9(8(5-13)18-11)20-4-3-10(19-20)12(14,15)16/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-propan-2-yl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
4-(chloromethyl)-2-propan-2-yl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine has a molecular weight of 304.70 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-propan-2-yl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine is sourced from PubChem (CID 62088164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).