4-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine

C12H14Cl2N4 — CID 79823008

IUPAC4-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine
SMILESCCc1nn(-c2cc(C)nc(C)n2)c(Cl)c1CCl
InChIInChI=1S/C12H14Cl2N4/c1-4-10-9(6-13)12(14)18(17-10)11-5-7(2)15-8(3)16-11/h5H,4,6H2,1-3H3
InChIKeyWVZNURRZLXRKRA-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.23
Rot. Bonds3

About 4-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine

4-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine (PubChem CID 79823008) has the molecular formula C12H14Cl2N4 and a molecular weight of 285.18 g/mol. Its IUPAC name is 4-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine.

Molecular Properties

Compound Name4-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine
PubChem CID79823008
Molecular FormulaC12H14Cl2N4
Molecular Weight285.18 g/mol
Exact Mass284.06
IUPAC Name4-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine
SMILESCCc1nn(-c2cc(C)nc(C)n2)c(Cl)c1CCl
InChIInChI=1S/C12H14Cl2N4/c1-4-10-9(6-13)12(14)18(17-10)11-5-7(2)15-8(3)16-11/h5H,4,6H2,1-3H3
InChIKeyWVZNURRZLXRKRA-UHFFFAOYSA-N
XLogP3.23
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.23
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-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine?
The IUPAC name of 4-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine (CID 79823008) is 4-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine.
What is the SMILES notation for 4-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine?
The canonical SMILES for 4-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine is CCc1nn(-c2cc(C)nc(C)n2)c(Cl)c1CCl.
What is the InChIKey of 4-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine?
The InChIKey is WVZNURRZLXRKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4/c1-4-10-9(6-13)12(14)18(17-10)11-5-7(2)15-8(3)16-11/h5H,4,6H2,1-3H3.
What are the key properties of 4-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine?
4-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine has a molecular weight of 285.18 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine is sourced from PubChem (CID 79823008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).