3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole

C16H27Cl2IN2 — CID 146378856

IUPAC3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(Cl)c(Cl)c1I
InChIInChI=1S/C16H27Cl2IN2/c1-4-6-8-9-10-12-16(3,11-7-5-2)21-15(19)13(17)14(18)20-21/h4-12H2,1-3H3
InChIKeyODNJBAADCKLTJX-UHFFFAOYSA-N
MW445.22 g/mol
LogP7.06
Rot. Bonds10

About 3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole

3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole (PubChem CID 146378856) has the molecular formula C16H27Cl2IN2 and a molecular weight of 445.22 g/mol. Its IUPAC name is 3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole.

Molecular Properties

Compound Name3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole
PubChem CID146378856
Molecular FormulaC16H27Cl2IN2
Molecular Weight445.22 g/mol
Exact Mass444.06
IUPAC Name3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(Cl)c(Cl)c1I
InChIInChI=1S/C16H27Cl2IN2/c1-4-6-8-9-10-12-16(3,11-7-5-2)21-15(19)13(17)14(18)20-21/h4-12H2,1-3H3
InChIKeyODNJBAADCKLTJX-UHFFFAOYSA-N
XLogP7.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.22
LogP ≤ 57.06
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

3,4,5-trichloro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377204
5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146376906
5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377981
4,5-dichloro-3-(difluoromethyl)-1-(5-methyldodecan-5-yl)pyrazole
CID 146378886
5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146378964
3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146378909
3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole
CID 146378756
3,4,5-tribromo-1-(5-methyldodecan-5-yl)pyrazole
CID 146378900
5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole
CID 146377469
5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146379009
4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146379003
5-bromo-3-(difluoromethyl)-4-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146378980

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole?
The IUPAC name of 3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole (CID 146378856) is 3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole.
What is the SMILES notation for 3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole?
The canonical SMILES for 3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole is CCCCCCCC(C)(CCCC)n1nc(Cl)c(Cl)c1I.
What is the InChIKey of 3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole?
The InChIKey is ODNJBAADCKLTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27Cl2IN2/c1-4-6-8-9-10-12-16(3,11-7-5-2)21-15(19)13(17)14(18)20-21/h4-12H2,1-3H3.
What are the key properties of 3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole?
3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole has a molecular weight of 445.22 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole is sourced from PubChem (CID 146378856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).