1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole

C15H17ClN2 — CID 170500071

IUPAC1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2cccc(C=CCCCl)c2)n1
InChIInChI=1S/C15H17ClN2/c1-12-10-13(2)18(17-12)15-8-5-7-14(11-15)6-3-4-9-16/h3,5-8,10-11H,4,9H2,1-2H3
InChIKeyZBSGHYZIIMWPDK-UHFFFAOYSA-N
MW260.77 g/mol
LogP4.13
Rot. Bonds4

About 1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole

1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole (PubChem CID 170500071) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole
PubChem CID170500071
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2cccc(C=CCCCl)c2)n1
InChIInChI=1S/C15H17ClN2/c1-12-10-13(2)18(17-12)15-8-5-7-14(11-15)6-3-4-9-16/h3,5-8,10-11H,4,9H2,1-2H3
InChIKeyZBSGHYZIIMWPDK-UHFFFAOYSA-N
XLogP4.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 54.13
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

3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride
CID 46735947
benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate
CID 169472561
4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 16640533
1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]ethanol
CID 16640536
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]acetic acid;ethane
CID 144722920
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]ethanimine
CID 59894352
4-(4-chlorobut-1-enyl)-2-methoxy-1-methylbenzene
CID 170499056
CID 58656859
CID 58656859
methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate
CID 156788382
1-(4-chlorobut-1-enyl)-3-isothiocyanatobenzene
CID 170499132

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole (CID 170500071) is 1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole is Cc1cc(C)n(-c2cccc(C=CCCCl)c2)n1.
What is the InChIKey of 1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole?
The InChIKey is ZBSGHYZIIMWPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2/c1-12-10-13(2)18(17-12)15-8-5-7-14(11-15)6-3-4-9-16/h3,5-8,10-11H,4,9H2,1-2H3.
What are the key properties of 1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole?
1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole has a molecular weight of 260.77 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 170500071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).