5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole

C17H31IN2 — CID 146376906

IUPAC5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1ncc(C)c1I
InChIInChI=1S/C17H31IN2/c1-5-7-9-10-11-13-17(4,12-8-6-2)20-16(18)15(3)14-19-20/h14H,5-13H2,1-4H3
InChIKeyRRKPKLAIRPOGQA-UHFFFAOYSA-N
MW390.35 g/mol
LogP6.06
Rot. Bonds10

About 5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole

5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole (PubChem CID 146376906) has the molecular formula C17H31IN2 and a molecular weight of 390.35 g/mol. Its IUPAC name is 5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole.

Molecular Properties

Compound Name5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
PubChem CID146376906
Molecular FormulaC17H31IN2
Molecular Weight390.35 g/mol
Exact Mass390.15
IUPAC Name5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1ncc(C)c1I
InChIInChI=1S/C17H31IN2/c1-5-7-9-10-11-13-17(4,12-8-6-2)20-16(18)15(3)14-19-20/h14H,5-13H2,1-4H3
InChIKeyRRKPKLAIRPOGQA-UHFFFAOYSA-N
XLogP6.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole
CID 146378856
3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146378909
5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole
CID 146377469
2-fluoro-5-methyl-1-(5-methyldodecan-5-yl)imidazole
CID 146378039
5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377981
5-methyl-1-(6-methyltridecan-6-yl)imidazole
CID 146379596
3,4,5-trichloro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377204
3,4,5-tribromo-1-(5-methyldodecan-5-yl)pyrazole
CID 146378900
4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146379003
5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146379009
4-fluoro-2-methyl-1-(5-methyldodecan-5-yl)imidazole
CID 146378021
4-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 167267822

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole?
The IUPAC name of 5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole (CID 146376906) is 5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole.
What is the SMILES notation for 5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole?
The canonical SMILES for 5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole is CCCCCCCC(C)(CCCC)n1ncc(C)c1I.
What is the InChIKey of 5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole?
The InChIKey is RRKPKLAIRPOGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31IN2/c1-5-7-9-10-11-13-17(4,12-8-6-2)20-16(18)15(3)14-19-20/h14H,5-13H2,1-4H3.
What are the key properties of 5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole?
5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole has a molecular weight of 390.35 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole is sourced from PubChem (CID 146376906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).