4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole

C9H9ClF2IN5 — CID 166560102

IUPAC4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole
SMILESCn1nc(I)c(Cc2cn(CC(F)F)nc2Cl)n1
InChIInChI=1S/C9H9ClF2IN5/c1-17-14-6(9(13)16-17)2-5-3-18(4-7(11)12)15-8(5)10/h3,7H,2,4H2,1H3
InChIKeyUCQSUVGKBRAZRD-UHFFFAOYSA-N
MW387.56 g/mol
LogP2.13
Rot. Bonds4

About 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole

4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole (PubChem CID 166560102) has the molecular formula C9H9ClF2IN5 and a molecular weight of 387.56 g/mol. Its IUPAC name is 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole.

Molecular Properties

Compound Name4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole
PubChem CID166560102
Molecular FormulaC9H9ClF2IN5
Molecular Weight387.56 g/mol
Exact Mass386.96
IUPAC Name4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole
SMILESCn1nc(I)c(Cc2cn(CC(F)F)nc2Cl)n1
InChIInChI=1S/C9H9ClF2IN5/c1-17-14-6(9(13)16-17)2-5-3-18(4-7(11)12)15-8(5)10/h3,7H,2,4H2,1H3
InChIKeyUCQSUVGKBRAZRD-UHFFFAOYSA-N
XLogP2.13
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 52.13
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-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole?
The IUPAC name of 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole (CID 166560102) is 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole.
What is the SMILES notation for 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole?
The canonical SMILES for 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole is Cn1nc(I)c(Cc2cn(CC(F)F)nc2Cl)n1.
What is the InChIKey of 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole?
The InChIKey is UCQSUVGKBRAZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2IN5/c1-17-14-6(9(13)16-17)2-5-3-18(4-7(11)12)15-8(5)10/h3,7H,2,4H2,1H3.
What are the key properties of 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole?
4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole has a molecular weight of 387.56 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole is sourced from PubChem (CID 166560102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).