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

C9H9ClF2IN5O — CID 166560110

IUPAC[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
SMILESCn1nc(I)c(C(O)c2cn(CC(F)F)nc2Cl)n1
InChIInChI=1S/C9H9ClF2IN5O/c1-17-14-6(9(13)16-17)7(19)4-2-18(3-5(11)12)15-8(4)10/h2,5,7,19H,3H2,1H3
InChIKeyVSCAMGGPCQBDGR-UHFFFAOYSA-N
MW403.56 g/mol
LogP1.62
Rot. Bonds4

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

[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol (PubChem CID 166560110) has the molecular formula C9H9ClF2IN5O and a molecular weight of 403.56 g/mol. Its IUPAC name is [3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
PubChem CID166560110
Molecular FormulaC9H9ClF2IN5O
Molecular Weight403.56 g/mol
Exact Mass402.95
IUPAC Name[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
SMILESCn1nc(I)c(C(O)c2cn(CC(F)F)nc2Cl)n1
InChIInChI=1S/C9H9ClF2IN5O/c1-17-14-6(9(13)16-17)7(19)4-2-18(3-5(11)12)15-8(4)10/h2,5,7,19H,3H2,1H3
InChIKeyVSCAMGGPCQBDGR-UHFFFAOYSA-N
XLogP1.62
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
The IUPAC name of [3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol (CID 166560110) is [3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol.
What is the SMILES notation for [3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
The canonical SMILES for [3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol is Cn1nc(I)c(C(O)c2cn(CC(F)F)nc2Cl)n1.
What is the InChIKey of [3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
The InChIKey is VSCAMGGPCQBDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2IN5O/c1-17-14-6(9(13)16-17)7(19)4-2-18(3-5(11)12)15-8(4)10/h2,5,7,19H,3H2,1H3.
What are the key properties of [3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol has a molecular weight of 403.56 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol is sourced from PubChem (CID 166560110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).