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

C12H19ClN2 — CID 103573579

IUPAC4-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole
SMILESCCCn1cc(/C=C(/CCl)C(C)C)cn1
InChIInChI=1S/C12H19ClN2/c1-4-5-15-9-11(8-14-15)6-12(7-13)10(2)3/h6,8-10H,4-5,7H2,1-3H3/b12-6-
InChIKeyKDZVNLISOITWCE-SDQBBNPISA-N
MW226.75 g/mol
LogP3.57
Rot. Bonds5

About 4-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole

4-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole (PubChem CID 103573579) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 4-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole.

Molecular Properties

Compound Name4-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole
PubChem CID103573579
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name4-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole
SMILESCCCn1cc(/C=C(/CCl)C(C)C)cn1
InChIInChI=1S/C12H19ClN2/c1-4-5-15-9-11(8-14-15)6-12(7-13)10(2)3/h6,8-10H,4-5,7H2,1-3H3/b12-6-
InChIKeyKDZVNLISOITWCE-SDQBBNPISA-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

(Z)-N,3-dimethyl-4-(1-propylpyrazol-4-yl)but-3-en-2-amine
CID 103573881
(2Z)-2-[(1-propylpyrazol-4-yl)methylidene]butan-1-ol
CID 103573573
2-methyl-N-propyl-3-(1-propylpyrazol-4-yl)prop-2-en-1-amine
CID 103573610
(2Z)-N-propan-2-yl-2-[(1-propylpyrazol-4-yl)methylidene]butan-1-amine
CID 103573592
methanol;4-propan-2-yl-1-propylpyrazole
CID 164911743
N-ethyl-2-[(1-ethylpyrazol-4-yl)methylidene]-3-methylbutan-1-amine
CID 103571015
5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole
CID 114558231
4-butan-2-yl-1-propylpyrazole
CID 130194925
2-ethyl-1-(1-propylpyrazol-4-yl)butan-1-ol
CID 63895086
4-(1-propylpyrazol-4-yl)but-3-en-1-ol
CID 170476200
N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 75855044
2-amino-3-methyl-1-(1-propylpyrazol-4-yl)butan-1-ol
CID 103572279

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole?
The IUPAC name of 4-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole (CID 103573579) is 4-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole.
What is the SMILES notation for 4-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole?
The canonical SMILES for 4-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole is CCCn1cc(/C=C(/CCl)C(C)C)cn1.
What is the InChIKey of 4-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole?
The InChIKey is KDZVNLISOITWCE-SDQBBNPISA-N. The full InChI is InChI=1S/C12H19ClN2/c1-4-5-15-9-11(8-14-15)6-12(7-13)10(2)3/h6,8-10H,4-5,7H2,1-3H3/b12-6-.
What are the key properties of 4-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole?
4-[(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 4-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole is sourced from PubChem (CID 103573579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).