4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole

C13H19ClN4 — CID 82698887

IUPAC4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole
SMILESCCc1nn(Cc2cnn(C)c2)c(CC)c1CCl
InChIInChI=1S/C13H19ClN4/c1-4-12-11(6-14)13(5-2)18(16-12)9-10-7-15-17(3)8-10/h7-8H,4-6,9H2,1-3H3
InChIKeyYGQHOFGEZOLVMO-UHFFFAOYSA-N
MW266.78 g/mol
LogP2.53
Rot. Bonds5

About 4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole

4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole (PubChem CID 82698887) has the molecular formula C13H19ClN4 and a molecular weight of 266.78 g/mol. Its IUPAC name is 4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole
PubChem CID82698887
Molecular FormulaC13H19ClN4
Molecular Weight266.78 g/mol
Exact Mass266.13
IUPAC Name4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole
SMILESCCc1nn(Cc2cnn(C)c2)c(CC)c1CCl
InChIInChI=1S/C13H19ClN4/c1-4-12-11(6-14)13(5-2)18(16-12)9-10-7-15-17(3)8-10/h7-8H,4-6,9H2,1-3H3
InChIKeyYGQHOFGEZOLVMO-UHFFFAOYSA-N
XLogP2.53
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.78
LogP ≤ 52.53
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-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole?
The IUPAC name of 4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole (CID 82698887) is 4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole.
What is the SMILES notation for 4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole?
The canonical SMILES for 4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole is CCc1nn(Cc2cnn(C)c2)c(CC)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole?
The InChIKey is YGQHOFGEZOLVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4/c1-4-12-11(6-14)13(5-2)18(16-12)9-10-7-15-17(3)8-10/h7-8H,4-6,9H2,1-3H3.
What are the key properties of 4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole?
4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole has a molecular weight of 266.78 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole is sourced from PubChem (CID 82698887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).