3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole

C20H36N2 — CID 167094263

IUPAC3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole
SMILESC=Cc1cc(C(C)(CCCCC)CCCCCCC)n(C)n1
InChIInChI=1S/C20H36N2/c1-6-9-11-12-14-16-20(4,15-13-10-7-2)19-17-18(8-3)21-22(19)5/h8,17H,3,6-7,9-16H2,1-2,4-5H3
InChIKeyDIKALVUOTNXGHD-UHFFFAOYSA-N
MW304.52 g/mol
LogP6.26
Rot. Bonds12

About 3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole

3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole (PubChem CID 167094263) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is 3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole.

Molecular Properties

Compound Name3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole
PubChem CID167094263
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC Name3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole
SMILESC=Cc1cc(C(C)(CCCCC)CCCCCCC)n(C)n1
InChIInChI=1S/C20H36N2/c1-6-9-11-12-14-16-20(4,15-13-10-7-2)19-17-18(8-3)21-22(19)5/h8,17H,3,6-7,9-16H2,1-2,4-5H3
InChIKeyDIKALVUOTNXGHD-UHFFFAOYSA-N
XLogP6.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethenyl-1-methyl-5-(3-methyldecan-3-yl)pyrazole
CID 129140986
3-ethenyl-5-(3-methylnonan-3-yl)-1,2-thiazole
CID 126514041
2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole
CID 146377615
4-chloro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146377588
3-ethenyl-4-(3-methyldecan-3-yl)-1,2-thiazole
CID 155109996
1-methyl-5-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 170409875
3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146378442
3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one
CID 154968110
5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146376882
5-fluoro-1,4-dimethyl-3-(6-methyldodecan-6-yl)pyrazole
CID 146376862
1,3,5-trimethyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146376804
2-ethenyl-4-(3-methyldecan-3-yl)-1,3-oxazole
CID 155110068

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole?
The IUPAC name of 3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole (CID 167094263) is 3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole.
What is the SMILES notation for 3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole?
The canonical SMILES for 3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole is C=Cc1cc(C(C)(CCCCC)CCCCCCC)n(C)n1.
What is the InChIKey of 3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole?
The InChIKey is DIKALVUOTNXGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2/c1-6-9-11-12-14-16-20(4,15-13-10-7-2)19-17-18(8-3)21-22(19)5/h8,17H,3,6-7,9-16H2,1-2,4-5H3.
What are the key properties of 3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole?
3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole has a molecular weight of 304.52 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole is sourced from PubChem (CID 167094263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).