4-[5-chloro-4-(chloromethyl)-3-propan-2-ylpyrazol-1-yl]pyrimidine

C11H12Cl2N4 — CID 79822652

IUPAC4-[5-chloro-4-(chloromethyl)-3-propan-2-ylpyrazol-1-yl]pyrimidine
SMILESCC(C)c1nn(-c2ccncn2)c(Cl)c1CCl
InChIInChI=1S/C11H12Cl2N4/c1-7(2)10-8(5-12)11(13)17(16-10)9-3-4-14-6-15-9/h3-4,6-7H,5H2,1-2H3
InChIKeyBYVJITWEDQVSIK-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.18
Rot. Bonds3

About 4-[5-chloro-4-(chloromethyl)-3-propan-2-ylpyrazol-1-yl]pyrimidine

4-[5-chloro-4-(chloromethyl)-3-propan-2-ylpyrazol-1-yl]pyrimidine (PubChem CID 79822652) has the molecular formula C11H12Cl2N4 and a molecular weight of 271.15 g/mol. Its IUPAC name is 4-[5-chloro-4-(chloromethyl)-3-propan-2-ylpyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name4-[5-chloro-4-(chloromethyl)-3-propan-2-ylpyrazol-1-yl]pyrimidine
PubChem CID79822652
Molecular FormulaC11H12Cl2N4
Molecular Weight271.15 g/mol
Exact Mass270.04
IUPAC Name4-[5-chloro-4-(chloromethyl)-3-propan-2-ylpyrazol-1-yl]pyrimidine
SMILESCC(C)c1nn(-c2ccncn2)c(Cl)c1CCl
InChIInChI=1S/C11H12Cl2N4/c1-7(2)10-8(5-12)11(13)17(16-10)9-3-4-14-6-15-9/h3-4,6-7H,5H2,1-2H3
InChIKeyBYVJITWEDQVSIK-UHFFFAOYSA-N
XLogP3.18
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.18
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-propan-2-ylpyrazol-1-yl]pyrimidine?
The IUPAC name of 4-[5-chloro-4-(chloromethyl)-3-propan-2-ylpyrazol-1-yl]pyrimidine (CID 79822652) is 4-[5-chloro-4-(chloromethyl)-3-propan-2-ylpyrazol-1-yl]pyrimidine.
What is the SMILES notation for 4-[5-chloro-4-(chloromethyl)-3-propan-2-ylpyrazol-1-yl]pyrimidine?
The canonical SMILES for 4-[5-chloro-4-(chloromethyl)-3-propan-2-ylpyrazol-1-yl]pyrimidine is CC(C)c1nn(-c2ccncn2)c(Cl)c1CCl.
What is the InChIKey of 4-[5-chloro-4-(chloromethyl)-3-propan-2-ylpyrazol-1-yl]pyrimidine?
The InChIKey is BYVJITWEDQVSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4/c1-7(2)10-8(5-12)11(13)17(16-10)9-3-4-14-6-15-9/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 4-[5-chloro-4-(chloromethyl)-3-propan-2-ylpyrazol-1-yl]pyrimidine?
4-[5-chloro-4-(chloromethyl)-3-propan-2-ylpyrazol-1-yl]pyrimidine has a molecular weight of 271.15 g/mol, XLogP of 3.18, 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-propan-2-ylpyrazol-1-yl]pyrimidine is sourced from PubChem (CID 79822652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).