5-(4-chlorobut-1-enyl)-1-propylpyrazole

C10H15ClN2 — CID 79602926

IUPAC5-(4-chlorobut-1-enyl)-1-propylpyrazole
SMILESCCCn1nccc1C=CCCCl
InChIInChI=1S/C10H15ClN2/c1-2-9-13-10(6-8-12-13)5-3-4-7-11/h3,5-6,8H,2,4,7,9H2,1H3
InChIKeyMTZQQUGRRMHIDQ-UHFFFAOYSA-N
MW198.70 g/mol
LogP2.94
Rot. Bonds5

About 5-(4-chlorobut-1-enyl)-1-propylpyrazole

5-(4-chlorobut-1-enyl)-1-propylpyrazole (PubChem CID 79602926) has the molecular formula C10H15ClN2 and a molecular weight of 198.70 g/mol. Its IUPAC name is 5-(4-chlorobut-1-enyl)-1-propylpyrazole.

Molecular Properties

Compound Name5-(4-chlorobut-1-enyl)-1-propylpyrazole
PubChem CID79602926
Molecular FormulaC10H15ClN2
Molecular Weight198.70 g/mol
Exact Mass198.09
IUPAC Name5-(4-chlorobut-1-enyl)-1-propylpyrazole
SMILESCCCn1nccc1C=CCCCl
InChIInChI=1S/C10H15ClN2/c1-2-9-13-10(6-8-12-13)5-3-4-7-11/h3,5-6,8H,2,4,7,9H2,1H3
InChIKeyMTZQQUGRRMHIDQ-UHFFFAOYSA-N
XLogP2.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.70
LogP ≤ 52.94
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-(4-chlorobut-1-enyl)-1-propylpyrazole?
The IUPAC name of 5-(4-chlorobut-1-enyl)-1-propylpyrazole (CID 79602926) is 5-(4-chlorobut-1-enyl)-1-propylpyrazole.
What is the SMILES notation for 5-(4-chlorobut-1-enyl)-1-propylpyrazole?
The canonical SMILES for 5-(4-chlorobut-1-enyl)-1-propylpyrazole is CCCn1nccc1C=CCCCl.
What is the InChIKey of 5-(4-chlorobut-1-enyl)-1-propylpyrazole?
The InChIKey is MTZQQUGRRMHIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2/c1-2-9-13-10(6-8-12-13)5-3-4-7-11/h3,5-6,8H,2,4,7,9H2,1H3.
What are the key properties of 5-(4-chlorobut-1-enyl)-1-propylpyrazole?
5-(4-chlorobut-1-enyl)-1-propylpyrazole has a molecular weight of 198.70 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-enyl)-1-propylpyrazole is sourced from PubChem (CID 79602926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).