4-chloro-3-iodo-1-(4-methylpentyl)pyrazole

C9H14ClIN2 — CID 83163220

IUPAC4-chloro-3-iodo-1-(4-methylpentyl)pyrazole
SMILESCC(C)CCCn1cc(Cl)c(I)n1
InChIInChI=1S/C9H14ClIN2/c1-7(2)4-3-5-13-6-8(10)9(11)12-13/h6-7H,3-5H2,1-2H3
InChIKeyKOBNWMODCWELAY-UHFFFAOYSA-N
MW312.58 g/mol
LogP3.58
Rot. Bonds4

About 4-chloro-3-iodo-1-(4-methylpentyl)pyrazole

4-chloro-3-iodo-1-(4-methylpentyl)pyrazole (PubChem CID 83163220) has the molecular formula C9H14ClIN2 and a molecular weight of 312.58 g/mol. Its IUPAC name is 4-chloro-3-iodo-1-(4-methylpentyl)pyrazole.

Molecular Properties

Compound Name4-chloro-3-iodo-1-(4-methylpentyl)pyrazole
PubChem CID83163220
Molecular FormulaC9H14ClIN2
Molecular Weight312.58 g/mol
Exact Mass311.99
IUPAC Name4-chloro-3-iodo-1-(4-methylpentyl)pyrazole
SMILESCC(C)CCCn1cc(Cl)c(I)n1
InChIInChI=1S/C9H14ClIN2/c1-7(2)4-3-5-13-6-8(10)9(11)12-13/h6-7H,3-5H2,1-2H3
InChIKeyKOBNWMODCWELAY-UHFFFAOYSA-N
XLogP3.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.58
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-iodo-1-(4-methylpentyl)pyrazole?
The IUPAC name of 4-chloro-3-iodo-1-(4-methylpentyl)pyrazole (CID 83163220) is 4-chloro-3-iodo-1-(4-methylpentyl)pyrazole.
What is the SMILES notation for 4-chloro-3-iodo-1-(4-methylpentyl)pyrazole?
The canonical SMILES for 4-chloro-3-iodo-1-(4-methylpentyl)pyrazole is CC(C)CCCn1cc(Cl)c(I)n1.
What is the InChIKey of 4-chloro-3-iodo-1-(4-methylpentyl)pyrazole?
The InChIKey is KOBNWMODCWELAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClIN2/c1-7(2)4-3-5-13-6-8(10)9(11)12-13/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-chloro-3-iodo-1-(4-methylpentyl)pyrazole?
4-chloro-3-iodo-1-(4-methylpentyl)pyrazole has a molecular weight of 312.58 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-iodo-1-(4-methylpentyl)pyrazole is sourced from PubChem (CID 83163220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).