4-iodo-1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazole

C12H19IN2O — CID 89498280

IUPAC4-iodo-1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazole
SMILESCOC1(Cn2ncc(I)c2C)CCCCC1
InChIInChI=1S/C12H19IN2O/c1-10-11(13)8-14-15(10)9-12(16-2)6-4-3-5-7-12/h8H,3-7,9H2,1-2H3
InChIKeyDOYHXYIDGAWBBY-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.15
Rot. Bonds3

About 4-iodo-1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazole

4-iodo-1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazole (PubChem CID 89498280) has the molecular formula C12H19IN2O and a molecular weight of 334.20 g/mol. Its IUPAC name is 4-iodo-1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazole.

Molecular Properties

Compound Name4-iodo-1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazole
PubChem CID89498280
Molecular FormulaC12H19IN2O
Molecular Weight334.20 g/mol
Exact Mass334.05
IUPAC Name4-iodo-1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazole
SMILESCOC1(Cn2ncc(I)c2C)CCCCC1
InChIInChI=1S/C12H19IN2O/c1-10-11(13)8-14-15(10)9-12(16-2)6-4-3-5-7-12/h8H,3-7,9H2,1-2H3
InChIKeyDOYHXYIDGAWBBY-UHFFFAOYSA-N
XLogP3.15
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-iodo-1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazole?
The IUPAC name of 4-iodo-1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazole (CID 89498280) is 4-iodo-1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazole.
What is the SMILES notation for 4-iodo-1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazole?
The canonical SMILES for 4-iodo-1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazole is COC1(Cn2ncc(I)c2C)CCCCC1.
What is the InChIKey of 4-iodo-1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazole?
The InChIKey is DOYHXYIDGAWBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2O/c1-10-11(13)8-14-15(10)9-12(16-2)6-4-3-5-7-12/h8H,3-7,9H2,1-2H3.
What are the key properties of 4-iodo-1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazole?
4-iodo-1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazole has a molecular weight of 334.20 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-[(1-methoxycyclohexyl)methyl]-5-methylpyrazole is sourced from PubChem (CID 89498280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).