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

C9H10F2IN5O — CID 166559780

IUPAC[1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
SMILESCn1nc(I)c(C(O)c2cnn(CC(F)F)c2)n1
InChIInChI=1S/C9H10F2IN5O/c1-16-14-7(9(12)15-16)8(18)5-2-13-17(3-5)4-6(10)11/h2-3,6,8,18H,4H2,1H3
InChIKeySNSUEUVPYQUBFY-UHFFFAOYSA-N
MW369.11 g/mol
LogP0.96
Rot. Bonds4

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

[1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol (PubChem CID 166559780) has the molecular formula C9H10F2IN5O and a molecular weight of 369.11 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
PubChem CID166559780
Molecular FormulaC9H10F2IN5O
Molecular Weight369.11 g/mol
Exact Mass368.99
IUPAC Name[1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
SMILESCn1nc(I)c(C(O)c2cnn(CC(F)F)c2)n1
InChIInChI=1S/C9H10F2IN5O/c1-16-14-7(9(12)15-16)8(18)5-2-13-17(3-5)4-6(10)11/h2-3,6,8,18H,4H2,1H3
InChIKeySNSUEUVPYQUBFY-UHFFFAOYSA-N
XLogP0.96
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.11
LogP ≤ 50.96
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 [1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
The IUPAC name of [1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol (CID 166559780) is [1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol.
What is the SMILES notation for [1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
The canonical SMILES for [1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol is Cn1nc(I)c(C(O)c2cnn(CC(F)F)c2)n1.
What is the InChIKey of [1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
The InChIKey is SNSUEUVPYQUBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2IN5O/c1-16-14-7(9(12)15-16)8(18)5-2-13-17(3-5)4-6(10)11/h2-3,6,8,18H,4H2,1H3.
What are the key properties of [1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
[1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol has a molecular weight of 369.11 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol is sourced from PubChem (CID 166559780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).