4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine

C11H12Cl2N4O — CID 62318825

IUPAC4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine
SMILESCOCc1nn(-c2cc(C)ncn2)c(Cl)c1CCl
InChIInChI=1S/C11H12Cl2N4O/c1-7-3-10(15-6-14-7)17-11(13)8(4-12)9(16-17)5-18-2/h3,6H,4-5H2,1-2H3
InChIKeyIVISHOGOCKRANZ-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.51
Rot. Bonds4

About 4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine

4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine (PubChem CID 62318825) has the molecular formula C11H12Cl2N4O and a molecular weight of 287.15 g/mol. Its IUPAC name is 4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine.

Molecular Properties

Compound Name4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine
PubChem CID62318825
Molecular FormulaC11H12Cl2N4O
Molecular Weight287.15 g/mol
Exact Mass286.04
IUPAC Name4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine
SMILESCOCc1nn(-c2cc(C)ncn2)c(Cl)c1CCl
InChIInChI=1S/C11H12Cl2N4O/c1-7-3-10(15-6-14-7)17-11(13)8(4-12)9(16-17)5-18-2/h3,6H,4-5H2,1-2H3
InChIKeyIVISHOGOCKRANZ-UHFFFAOYSA-N
XLogP2.51
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine?
The IUPAC name of 4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine (CID 62318825) is 4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine.
What is the SMILES notation for 4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine?
The canonical SMILES for 4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine is COCc1nn(-c2cc(C)ncn2)c(Cl)c1CCl.
What is the InChIKey of 4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine?
The InChIKey is IVISHOGOCKRANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4O/c1-7-3-10(15-6-14-7)17-11(13)8(4-12)9(16-17)5-18-2/h3,6H,4-5H2,1-2H3.
What are the key properties of 4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine?
4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine has a molecular weight of 287.15 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]-6-methylpyrimidine is sourced from PubChem (CID 62318825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).