1-(4-chlorobut-2-enyl)-4-methylpyrazole

C8H11ClN2 — CID 77051591

IUPAC1-(4-chlorobut-2-enyl)-4-methylpyrazole
SMILESCc1cnn(CC=CCCl)c1
InChIInChI=1S/C8H11ClN2/c1-8-6-10-11(7-8)5-3-2-4-9/h2-3,6-7H,4-5H2,1H3
InChIKeyRKOAHBOSQBAOFQ-UHFFFAOYSA-N
MW170.64 g/mol
LogP1.99
Rot. Bonds3

About 1-(4-chlorobut-2-enyl)-4-methylpyrazole

1-(4-chlorobut-2-enyl)-4-methylpyrazole (PubChem CID 77051591) has the molecular formula C8H11ClN2 and a molecular weight of 170.64 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enyl)-4-methylpyrazole.

Molecular Properties

Compound Name1-(4-chlorobut-2-enyl)-4-methylpyrazole
PubChem CID77051591
Molecular FormulaC8H11ClN2
Molecular Weight170.64 g/mol
Exact Mass170.06
IUPAC Name1-(4-chlorobut-2-enyl)-4-methylpyrazole
SMILESCc1cnn(CC=CCCl)c1
InChIInChI=1S/C8H11ClN2/c1-8-6-10-11(7-8)5-3-2-4-9/h2-3,6-7H,4-5H2,1H3
InChIKeyRKOAHBOSQBAOFQ-UHFFFAOYSA-N
XLogP1.99
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enyl)-4-methylpyrazole?
The IUPAC name of 1-(4-chlorobut-2-enyl)-4-methylpyrazole (CID 77051591) is 1-(4-chlorobut-2-enyl)-4-methylpyrazole.
What is the SMILES notation for 1-(4-chlorobut-2-enyl)-4-methylpyrazole?
The canonical SMILES for 1-(4-chlorobut-2-enyl)-4-methylpyrazole is Cc1cnn(CC=CCCl)c1.
What is the InChIKey of 1-(4-chlorobut-2-enyl)-4-methylpyrazole?
The InChIKey is RKOAHBOSQBAOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2/c1-8-6-10-11(7-8)5-3-2-4-9/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 1-(4-chlorobut-2-enyl)-4-methylpyrazole?
1-(4-chlorobut-2-enyl)-4-methylpyrazole has a molecular weight of 170.64 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enyl)-4-methylpyrazole is sourced from PubChem (CID 77051591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).