4-(4-chlorobut-1-enyl)-1-propan-2-ylpyrazole

C10H15ClN2 — CID 170498791

IUPAC4-(4-chlorobut-1-enyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(C=CCCCl)cn1
InChIInChI=1S/C10H15ClN2/c1-9(2)13-8-10(7-12-13)5-3-4-6-11/h3,5,7-9H,4,6H2,1-2H3
InChIKeyHYYLNJVQFJHLFS-UHFFFAOYSA-N
MW198.70 g/mol
LogP3.11
Rot. Bonds4

About 4-(4-chlorobut-1-enyl)-1-propan-2-ylpyrazole

4-(4-chlorobut-1-enyl)-1-propan-2-ylpyrazole (PubChem CID 170498791) has the molecular formula C10H15ClN2 and a molecular weight of 198.70 g/mol. Its IUPAC name is 4-(4-chlorobut-1-enyl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-(4-chlorobut-1-enyl)-1-propan-2-ylpyrazole
PubChem CID170498791
Molecular FormulaC10H15ClN2
Molecular Weight198.70 g/mol
Exact Mass198.09
IUPAC Name4-(4-chlorobut-1-enyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(C=CCCCl)cn1
InChIInChI=1S/C10H15ClN2/c1-9(2)13-8-10(7-12-13)5-3-4-6-11/h3,5,7-9H,4,6H2,1-2H3
InChIKeyHYYLNJVQFJHLFS-UHFFFAOYSA-N
XLogP3.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.70
LogP ≤ 53.11
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 4-(4-chlorobut-1-enyl)-1-propan-2-ylpyrazole?
The IUPAC name of 4-(4-chlorobut-1-enyl)-1-propan-2-ylpyrazole (CID 170498791) is 4-(4-chlorobut-1-enyl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-(4-chlorobut-1-enyl)-1-propan-2-ylpyrazole?
The canonical SMILES for 4-(4-chlorobut-1-enyl)-1-propan-2-ylpyrazole is CC(C)n1cc(C=CCCCl)cn1.
What is the InChIKey of 4-(4-chlorobut-1-enyl)-1-propan-2-ylpyrazole?
The InChIKey is HYYLNJVQFJHLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2/c1-9(2)13-8-10(7-12-13)5-3-4-6-11/h3,5,7-9H,4,6H2,1-2H3.
What are the key properties of 4-(4-chlorobut-1-enyl)-1-propan-2-ylpyrazole?
4-(4-chlorobut-1-enyl)-1-propan-2-ylpyrazole has a molecular weight of 198.70 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-enyl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 170498791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).