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

C13H14Cl2N4 — CID 63353548

IUPAC2-[5-chloro-4-(chloromethyl)-3-cyclopropylpyrazol-1-yl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(-n2nc(C3CC3)c(CCl)c2Cl)n1
InChIInChI=1S/C13H14Cl2N4/c1-7-5-8(2)17-13(16-7)19-12(15)10(6-14)11(18-19)9-3-4-9/h5,9H,3-4,6H2,1-2H3
InChIKeyYOSJMLDALLJNFP-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.55
Rot. Bonds3

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

2-[5-chloro-4-(chloromethyl)-3-cyclopropylpyrazol-1-yl]-4,6-dimethylpyrimidine (PubChem CID 63353548) has the molecular formula C13H14Cl2N4 and a molecular weight of 297.19 g/mol. Its IUPAC name is 2-[5-chloro-4-(chloromethyl)-3-cyclopropylpyrazol-1-yl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[5-chloro-4-(chloromethyl)-3-cyclopropylpyrazol-1-yl]-4,6-dimethylpyrimidine
PubChem CID63353548
Molecular FormulaC13H14Cl2N4
Molecular Weight297.19 g/mol
Exact Mass296.06
IUPAC Name2-[5-chloro-4-(chloromethyl)-3-cyclopropylpyrazol-1-yl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(-n2nc(C3CC3)c(CCl)c2Cl)n1
InChIInChI=1S/C13H14Cl2N4/c1-7-5-8(2)17-13(16-7)19-12(15)10(6-14)11(18-19)9-3-4-9/h5,9H,3-4,6H2,1-2H3
InChIKeyYOSJMLDALLJNFP-UHFFFAOYSA-N
XLogP3.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.55
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 2-[5-chloro-4-(chloromethyl)-3-cyclopropylpyrazol-1-yl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[5-chloro-4-(chloromethyl)-3-cyclopropylpyrazol-1-yl]-4,6-dimethylpyrimidine (CID 63353548) is 2-[5-chloro-4-(chloromethyl)-3-cyclopropylpyrazol-1-yl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[5-chloro-4-(chloromethyl)-3-cyclopropylpyrazol-1-yl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[5-chloro-4-(chloromethyl)-3-cyclopropylpyrazol-1-yl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(-n2nc(C3CC3)c(CCl)c2Cl)n1.
What is the InChIKey of 2-[5-chloro-4-(chloromethyl)-3-cyclopropylpyrazol-1-yl]-4,6-dimethylpyrimidine?
The InChIKey is YOSJMLDALLJNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4/c1-7-5-8(2)17-13(16-7)19-12(15)10(6-14)11(18-19)9-3-4-9/h5,9H,3-4,6H2,1-2H3.
What are the key properties of 2-[5-chloro-4-(chloromethyl)-3-cyclopropylpyrazol-1-yl]-4,6-dimethylpyrimidine?
2-[5-chloro-4-(chloromethyl)-3-cyclopropylpyrazol-1-yl]-4,6-dimethylpyrimidine has a molecular weight of 297.19 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-(chloromethyl)-3-cyclopropylpyrazol-1-yl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 63353548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).