5-(chloromethyl)-1,3,4-trimethylpyrazole

C7H11ClN2 — CID 55298633

IUPAC5-(chloromethyl)-1,3,4-trimethylpyrazole
SMILESCc1nn(C)c(CCl)c1C
InChIInChI=1S/C7H11ClN2/c1-5-6(2)9-10(3)7(5)4-8/h4H2,1-3H3
InChIKeySXVVKYSALKEGSK-UHFFFAOYSA-N
MW158.63 g/mol
LogP1.78
Rot. Bonds1

About 5-(chloromethyl)-1,3,4-trimethylpyrazole

5-(chloromethyl)-1,3,4-trimethylpyrazole (PubChem CID 55298633) has the molecular formula C7H11ClN2 and a molecular weight of 158.63 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3,4-trimethylpyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,3,4-trimethylpyrazole
PubChem CID55298633
Molecular FormulaC7H11ClN2
Molecular Weight158.63 g/mol
Exact Mass158.06
IUPAC Name5-(chloromethyl)-1,3,4-trimethylpyrazole
SMILESCc1nn(C)c(CCl)c1C
InChIInChI=1S/C7H11ClN2/c1-5-6(2)9-10(3)7(5)4-8/h4H2,1-3H3
InChIKeySXVVKYSALKEGSK-UHFFFAOYSA-N
XLogP1.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-1,3,4-trimethylpyrazole?
The IUPAC name of 5-(chloromethyl)-1,3,4-trimethylpyrazole (CID 55298633) is 5-(chloromethyl)-1,3,4-trimethylpyrazole.
What is the SMILES notation for 5-(chloromethyl)-1,3,4-trimethylpyrazole?
The canonical SMILES for 5-(chloromethyl)-1,3,4-trimethylpyrazole is Cc1nn(C)c(CCl)c1C.
What is the InChIKey of 5-(chloromethyl)-1,3,4-trimethylpyrazole?
The InChIKey is SXVVKYSALKEGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2/c1-5-6(2)9-10(3)7(5)4-8/h4H2,1-3H3.
What are the key properties of 5-(chloromethyl)-1,3,4-trimethylpyrazole?
5-(chloromethyl)-1,3,4-trimethylpyrazole has a molecular weight of 158.63 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3,4-trimethylpyrazole is sourced from PubChem (CID 55298633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).