5-(chloromethyl)-1-methylpyrazole

C5H7ClN2 — CID 12845047

IUPAC5-(chloromethyl)-1-methylpyrazole
SMILESCn1nccc1CCl
InChIInChI=1S/C5H7ClN2/c1-8-5(4-6)2-3-7-8/h2-3H,4H2,1H3
InChIKeyDMALVWVARIVUJD-UHFFFAOYSA-N
MW130.58 g/mol
LogP1.16
Rot. Bonds1

About 5-(chloromethyl)-1-methylpyrazole

5-(chloromethyl)-1-methylpyrazole (PubChem CID 12845047) has the molecular formula C5H7ClN2 and a molecular weight of 130.58 g/mol. Its IUPAC name is 5-(chloromethyl)-1-methylpyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-methylpyrazole
PubChem CID12845047
Molecular FormulaC5H7ClN2
Molecular Weight130.58 g/mol
Exact Mass130.03
IUPAC Name5-(chloromethyl)-1-methylpyrazole
SMILESCn1nccc1CCl
InChIInChI=1S/C5H7ClN2/c1-8-5(4-6)2-3-7-8/h2-3H,4H2,1H3
InChIKeyDMALVWVARIVUJD-UHFFFAOYSA-N
XLogP1.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.58
LogP ≤ 51.16
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-methylpyrazole?
The IUPAC name of 5-(chloromethyl)-1-methylpyrazole (CID 12845047) is 5-(chloromethyl)-1-methylpyrazole.
What is the SMILES notation for 5-(chloromethyl)-1-methylpyrazole?
The canonical SMILES for 5-(chloromethyl)-1-methylpyrazole is Cn1nccc1CCl.
What is the InChIKey of 5-(chloromethyl)-1-methylpyrazole?
The InChIKey is DMALVWVARIVUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2/c1-8-5(4-6)2-3-7-8/h2-3H,4H2,1H3.
What are the key properties of 5-(chloromethyl)-1-methylpyrazole?
5-(chloromethyl)-1-methylpyrazole has a molecular weight of 130.58 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-methylpyrazole is sourced from PubChem (CID 12845047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).