5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine

C9H9ClN4 — CID 65198161

IUPAC5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine
SMILESCn1ccc(-c2ncc(CCl)cn2)n1
InChIInChI=1S/C9H9ClN4/c1-14-3-2-8(13-14)9-11-5-7(4-10)6-12-9/h2-3,5-6H,4H2,1H3
InChIKeyCHXRBQPZLQAOLU-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.62
Rot. Bonds2

About 5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine

5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine (PubChem CID 65198161) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine
PubChem CID65198161
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine
SMILESCn1ccc(-c2ncc(CCl)cn2)n1
InChIInChI=1S/C9H9ClN4/c1-14-3-2-8(13-14)9-11-5-7(4-10)6-12-9/h2-3,5-6H,4H2,1H3
InChIKeyCHXRBQPZLQAOLU-UHFFFAOYSA-N
XLogP1.62
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.62
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 5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine?
The IUPAC name of 5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine (CID 65198161) is 5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine is Cn1ccc(-c2ncc(CCl)cn2)n1.
What is the InChIKey of 5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine?
The InChIKey is CHXRBQPZLQAOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c1-14-3-2-8(13-14)9-11-5-7(4-10)6-12-9/h2-3,5-6H,4H2,1H3.
What are the key properties of 5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine?
5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine has a molecular weight of 208.65 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine is sourced from PubChem (CID 65198161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).