1-heptyl-4-iodopyrazole

C10H17IN2 — CID 21182355

IUPAC1-heptyl-4-iodopyrazole
SMILESCCCCCCCn1cc(I)cn1
InChIInChI=1S/C10H17IN2/c1-2-3-4-5-6-7-13-9-10(11)8-12-13/h8-9H,2-7H2,1H3
InChIKeyWQUQANRAAFHDNF-UHFFFAOYSA-N
MW292.16 g/mol
LogP3.46
Rot. Bonds6

About 1-heptyl-4-iodopyrazole

1-heptyl-4-iodopyrazole (PubChem CID 21182355) has the molecular formula C10H17IN2 and a molecular weight of 292.16 g/mol. Its IUPAC name is 1-heptyl-4-iodopyrazole.

Molecular Properties

Compound Name1-heptyl-4-iodopyrazole
PubChem CID21182355
Molecular FormulaC10H17IN2
Molecular Weight292.16 g/mol
Exact Mass292.04
IUPAC Name1-heptyl-4-iodopyrazole
SMILESCCCCCCCn1cc(I)cn1
InChIInChI=1S/C10H17IN2/c1-2-3-4-5-6-7-13-9-10(11)8-12-13/h8-9H,2-7H2,1H3
InChIKeyWQUQANRAAFHDNF-UHFFFAOYSA-N
XLogP3.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-iodopyrazole?
The IUPAC name of 1-heptyl-4-iodopyrazole (CID 21182355) is 1-heptyl-4-iodopyrazole.
What is the SMILES notation for 1-heptyl-4-iodopyrazole?
The canonical SMILES for 1-heptyl-4-iodopyrazole is CCCCCCCn1cc(I)cn1.
What is the InChIKey of 1-heptyl-4-iodopyrazole?
The InChIKey is WQUQANRAAFHDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IN2/c1-2-3-4-5-6-7-13-9-10(11)8-12-13/h8-9H,2-7H2,1H3.
What are the key properties of 1-heptyl-4-iodopyrazole?
1-heptyl-4-iodopyrazole has a molecular weight of 292.16 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-iodopyrazole is sourced from PubChem (CID 21182355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).