4-iodo-1-[[1-(methoxymethyl)cyclohexyl]methyl]-5-methylpyrazole

C13H21IN2O — CID 89497915

IUPAC4-iodo-1-[[1-(methoxymethyl)cyclohexyl]methyl]-5-methylpyrazole
SMILESCOCC1(Cn2ncc(I)c2C)CCCCC1
InChIInChI=1S/C13H21IN2O/c1-11-12(14)8-15-16(11)9-13(10-17-2)6-4-3-5-7-13/h8H,3-7,9-10H2,1-2H3
InChIKeyBMHDGZWGFKNHFZ-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.39
Rot. Bonds4

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

4-iodo-1-[[1-(methoxymethyl)cyclohexyl]methyl]-5-methylpyrazole (PubChem CID 89497915) has the molecular formula C13H21IN2O and a molecular weight of 348.23 g/mol. Its IUPAC name is 4-iodo-1-[[1-(methoxymethyl)cyclohexyl]methyl]-5-methylpyrazole.

Molecular Properties

Compound Name4-iodo-1-[[1-(methoxymethyl)cyclohexyl]methyl]-5-methylpyrazole
PubChem CID89497915
Molecular FormulaC13H21IN2O
Molecular Weight348.23 g/mol
Exact Mass348.07
IUPAC Name4-iodo-1-[[1-(methoxymethyl)cyclohexyl]methyl]-5-methylpyrazole
SMILESCOCC1(Cn2ncc(I)c2C)CCCCC1
InChIInChI=1S/C13H21IN2O/c1-11-12(14)8-15-16(11)9-13(10-17-2)6-4-3-5-7-13/h8H,3-7,9-10H2,1-2H3
InChIKeyBMHDGZWGFKNHFZ-UHFFFAOYSA-N
XLogP3.39
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.39
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-(methoxymethyl)cyclohexyl]methyl]-5-methylpyrazole?
The IUPAC name of 4-iodo-1-[[1-(methoxymethyl)cyclohexyl]methyl]-5-methylpyrazole (CID 89497915) is 4-iodo-1-[[1-(methoxymethyl)cyclohexyl]methyl]-5-methylpyrazole.
What is the SMILES notation for 4-iodo-1-[[1-(methoxymethyl)cyclohexyl]methyl]-5-methylpyrazole?
The canonical SMILES for 4-iodo-1-[[1-(methoxymethyl)cyclohexyl]methyl]-5-methylpyrazole is COCC1(Cn2ncc(I)c2C)CCCCC1.
What is the InChIKey of 4-iodo-1-[[1-(methoxymethyl)cyclohexyl]methyl]-5-methylpyrazole?
The InChIKey is BMHDGZWGFKNHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IN2O/c1-11-12(14)8-15-16(11)9-13(10-17-2)6-4-3-5-7-13/h8H,3-7,9-10H2,1-2H3.
What are the key properties of 4-iodo-1-[[1-(methoxymethyl)cyclohexyl]methyl]-5-methylpyrazole?
4-iodo-1-[[1-(methoxymethyl)cyclohexyl]methyl]-5-methylpyrazole has a molecular weight of 348.23 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-[[1-(methoxymethyl)cyclohexyl]methyl]-5-methylpyrazole is sourced from PubChem (CID 89497915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).