6-chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile

C13H10ClF3N4O — CID 137373970

IUPAC6-chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile
SMILESCC(O)(Cn1cc(-c2ccc(C#N)nc2Cl)cn1)C(F)(F)F
InChIInChI=1S/C13H10ClF3N4O/c1-12(22,13(15,16)17)7-21-6-8(5-19-21)10-3-2-9(4-18)20-11(10)14/h2-3,5-6,22H,7H2,1H3
InChIKeyFZXJFFVSYUAMAB-UHFFFAOYSA-N
MW330.70 g/mol
LogP2.78
Rot. Bonds3

About 6-chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile

6-chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile (PubChem CID 137373970) has the molecular formula C13H10ClF3N4O and a molecular weight of 330.70 g/mol. Its IUPAC name is 6-chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile
PubChem CID137373970
Molecular FormulaC13H10ClF3N4O
Molecular Weight330.70 g/mol
Exact Mass330.05
IUPAC Name6-chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile
SMILESCC(O)(Cn1cc(-c2ccc(C#N)nc2Cl)cn1)C(F)(F)F
InChIInChI=1S/C13H10ClF3N4O/c1-12(22,13(15,16)17)7-21-6-8(5-19-21)10-3-2-9(4-18)20-11(10)14/h2-3,5-6,22H,7H2,1H3
InChIKeyFZXJFFVSYUAMAB-UHFFFAOYSA-N
XLogP2.78
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.70
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile (CID 137373970) is 6-chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile is CC(O)(Cn1cc(-c2ccc(C#N)nc2Cl)cn1)C(F)(F)F.
What is the InChIKey of 6-chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile?
The InChIKey is FZXJFFVSYUAMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O/c1-12(22,13(15,16)17)7-21-6-8(5-19-21)10-3-2-9(4-18)20-11(10)14/h2-3,5-6,22H,7H2,1H3.
What are the key properties of 6-chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile?
6-chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile has a molecular weight of 330.70 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 137373970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).