5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid

C20H28ClF3N4O2 — CID 158645104

IUPAC5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid
SMILESCCc1nn(CC)c(-c2cnc(CC(C)(C)C(F)(F)F)cc2C(C)C)c1Cl.O=NO
InChIInChI=1S/C20H27ClF3N3.HNO2/c1-7-16-17(21)18(27(8-2)26-16)15-11-25-13(9-14(15)12(3)4)10-19(5,6)20(22,23)24;2-1-3/h9,11-12H,7-8,10H2,1-6H3;(H,2,3)
InChIKeyIAWCIDBYFUMOSK-UHFFFAOYSA-N
MW448.92 g/mol
LogP6.58
Rot. Bonds6

About 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid

5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid (PubChem CID 158645104) has the molecular formula C20H28ClF3N4O2 and a molecular weight of 448.92 g/mol. Its IUPAC name is 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid.

Molecular Properties

Compound Name5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid
PubChem CID158645104
Molecular FormulaC20H28ClF3N4O2
Molecular Weight448.92 g/mol
Exact Mass448.19
IUPAC Name5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid
SMILESCCc1nn(CC)c(-c2cnc(CC(C)(C)C(F)(F)F)cc2C(C)C)c1Cl.O=NO
InChIInChI=1S/C20H27ClF3N3.HNO2/c1-7-16-17(21)18(27(8-2)26-16)15-11-25-13(9-14(15)12(3)4)10-19(5,6)20(22,23)24;2-1-3/h9,11-12H,7-8,10H2,1-6H3;(H,2,3)
InChIKeyIAWCIDBYFUMOSK-UHFFFAOYSA-N
XLogP6.58
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.92
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid?
The IUPAC name of 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid (CID 158645104) is 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid.
What is the SMILES notation for 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid?
The canonical SMILES for 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid is CCc1nn(CC)c(-c2cnc(CC(C)(C)C(F)(F)F)cc2C(C)C)c1Cl.O=NO.
What is the InChIKey of 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid?
The InChIKey is IAWCIDBYFUMOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF3N3.HNO2/c1-7-16-17(21)18(27(8-2)26-16)15-11-25-13(9-14(15)12(3)4)10-19(5,6)20(22,23)24;2-1-3/h9,11-12H,7-8,10H2,1-6H3;(H,2,3).
What are the key properties of 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid?
5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid has a molecular weight of 448.92 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid is sourced from PubChem (CID 158645104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).