5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole

C12H19ClN2 — CID 114558231

IUPAC5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole
SMILESCCCn1nccc1/C=C(/CCl)C(C)C
InChIInChI=1S/C12H19ClN2/c1-4-7-15-12(5-6-14-15)8-11(9-13)10(2)3/h5-6,8,10H,4,7,9H2,1-3H3/b11-8-
InChIKeyQAEKMCKNJSRIAB-FLIBITNWSA-N
MW226.75 g/mol
LogP3.57
Rot. Bonds5

About 5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole

5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole (PubChem CID 114558231) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole.

Molecular Properties

Compound Name5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole
PubChem CID114558231
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole
SMILESCCCn1nccc1/C=C(/CCl)C(C)C
InChIInChI=1S/C12H19ClN2/c1-4-7-15-12(5-6-14-15)8-11(9-13)10(2)3/h5-6,8,10H,4,7,9H2,1-3H3/b11-8-
InChIKeyQAEKMCKNJSRIAB-FLIBITNWSA-N
XLogP3.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-3-bromo-2-methylprop-1-enyl]-1-propylpyrazole
CID 114558242
(E)-4-(2-propylpyrazol-3-yl)but-3-en-2-amine
CID 103091534
5-(4-chlorobut-1-enyl)-1-propylpyrazole
CID 79602926
(E)-3-(2-propylpyrazol-3-yl)prop-2-en-1-ol
CID 114558225
4-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole
CID 103573579
4-(2-ethylpyrazol-3-yl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093737
2-[(E)-(2-propylpyrazol-3-yl)methylideneamino]guanidine
CID 114558063
5-[2-(chloromethyl)-3-methylbut-1-enyl]-1-ethylimidazole
CID 79334362
(Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-amine
CID 103091900
2-hydroxy-1-(2-propylpyrazol-3-yl)propan-1-one
CID 103451384
2-amino-1-(2-propylpyrazol-3-yl)propan-1-one
CID 116551709
(Z)-3-(2-ethylpyrazol-3-yl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 114558286

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole?
The IUPAC name of 5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole (CID 114558231) is 5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole.
What is the SMILES notation for 5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole?
The canonical SMILES for 5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole is CCCn1nccc1/C=C(/CCl)C(C)C.
What is the InChIKey of 5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole?
The InChIKey is QAEKMCKNJSRIAB-FLIBITNWSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-4-7-15-12(5-6-14-15)8-11(9-13)10(2)3/h5-6,8,10H,4,7,9H2,1-3H3/b11-8-.
What are the key properties of 5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole?
5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole has a molecular weight of 226.75 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole is sourced from PubChem (CID 114558231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).