4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-(difluoromethyl)-5-iodotriazole

C11H11ClF2IN5 — CID 166560252

IUPAC4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-(difluoromethyl)-5-iodotriazole
SMILESFC(F)n1nc(I)c(Cc2cn(CC3CC3)nc2Cl)n1
InChIInChI=1S/C11H11ClF2IN5/c12-9-7(5-19(17-9)4-6-1-2-6)3-8-10(15)18-20(16-8)11(13)14/h5-6,11H,1-4H2
InChIKeyOYBIVOPLBDSVST-UHFFFAOYSA-N
MW413.60 g/mol
LogP3.13
Rot. Bonds5

About 4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-(difluoromethyl)-5-iodotriazole

4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-(difluoromethyl)-5-iodotriazole (PubChem CID 166560252) has the molecular formula C11H11ClF2IN5 and a molecular weight of 413.60 g/mol. Its IUPAC name is 4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-(difluoromethyl)-5-iodotriazole.

Molecular Properties

Compound Name4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-(difluoromethyl)-5-iodotriazole
PubChem CID166560252
Molecular FormulaC11H11ClF2IN5
Molecular Weight413.60 g/mol
Exact Mass412.97
IUPAC Name4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-(difluoromethyl)-5-iodotriazole
SMILESFC(F)n1nc(I)c(Cc2cn(CC3CC3)nc2Cl)n1
InChIInChI=1S/C11H11ClF2IN5/c12-9-7(5-19(17-9)4-6-1-2-6)3-8-10(15)18-20(16-8)11(13)14/h5-6,11H,1-4H2
InChIKeyOYBIVOPLBDSVST-UHFFFAOYSA-N
XLogP3.13
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-(difluoromethyl)-5-iodotriazole?
The IUPAC name of 4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-(difluoromethyl)-5-iodotriazole (CID 166560252) is 4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-(difluoromethyl)-5-iodotriazole.
What is the SMILES notation for 4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-(difluoromethyl)-5-iodotriazole?
The canonical SMILES for 4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-(difluoromethyl)-5-iodotriazole is FC(F)n1nc(I)c(Cc2cn(CC3CC3)nc2Cl)n1.
What is the InChIKey of 4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-(difluoromethyl)-5-iodotriazole?
The InChIKey is OYBIVOPLBDSVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2IN5/c12-9-7(5-19(17-9)4-6-1-2-6)3-8-10(15)18-20(16-8)11(13)14/h5-6,11H,1-4H2.
What are the key properties of 4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-(difluoromethyl)-5-iodotriazole?
4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-(difluoromethyl)-5-iodotriazole has a molecular weight of 413.60 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-(difluoromethyl)-5-iodotriazole is sourced from PubChem (CID 166560252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).