4-[(2,5-dichlorophenoxy)methyl]-N-[1-(4-fluorobutyl)pyrazol-4-yl]pyridine-2-carboxamide

C20H19Cl2FN4O2 — CID 69070605

IUPAC4-[(2,5-dichlorophenoxy)methyl]-N-[1-(4-fluorobutyl)pyrazol-4-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cnn(CCCCF)c1)c1cc(COc2cc(Cl)ccc2Cl)ccn1
InChIInChI=1S/C20H19Cl2FN4O2/c21-15-3-4-17(22)19(10-15)29-13-14-5-7-24-18(9-14)20(28)26-16-11-25-27(12-16)8-2-1-6-23/h3-5,7,9-12H,1-2,6,8,13H2,(H,26,28)
InChIKeyOWGLKDLDURZATH-UHFFFAOYSA-N
MW437.30 g/mol
LogP5.17
Rot. Bonds9

About 4-[(2,5-dichlorophenoxy)methyl]-N-[1-(4-fluorobutyl)pyrazol-4-yl]pyridine-2-carboxamide

4-[(2,5-dichlorophenoxy)methyl]-N-[1-(4-fluorobutyl)pyrazol-4-yl]pyridine-2-carboxamide (PubChem CID 69070605) has the molecular formula C20H19Cl2FN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is 4-[(2,5-dichlorophenoxy)methyl]-N-[1-(4-fluorobutyl)pyrazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dichlorophenoxy)methyl]-N-[1-(4-fluorobutyl)pyrazol-4-yl]pyridine-2-carboxamide
PubChem CID69070605
Molecular FormulaC20H19Cl2FN4O2
Molecular Weight437.30 g/mol
Exact Mass436.09
IUPAC Name4-[(2,5-dichlorophenoxy)methyl]-N-[1-(4-fluorobutyl)pyrazol-4-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cnn(CCCCF)c1)c1cc(COc2cc(Cl)ccc2Cl)ccn1
InChIInChI=1S/C20H19Cl2FN4O2/c21-15-3-4-17(22)19(10-15)29-13-14-5-7-24-18(9-14)20(28)26-16-11-25-27(12-16)8-2-1-6-23/h3-5,7,9-12H,1-2,6,8,13H2,(H,26,28)
InChIKeyOWGLKDLDURZATH-UHFFFAOYSA-N
XLogP5.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.30
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichlorophenoxy)methyl]-N-[1-(4-fluorobutyl)pyrazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[(2,5-dichlorophenoxy)methyl]-N-[1-(4-fluorobutyl)pyrazol-4-yl]pyridine-2-carboxamide (CID 69070605) is 4-[(2,5-dichlorophenoxy)methyl]-N-[1-(4-fluorobutyl)pyrazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[(2,5-dichlorophenoxy)methyl]-N-[1-(4-fluorobutyl)pyrazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[(2,5-dichlorophenoxy)methyl]-N-[1-(4-fluorobutyl)pyrazol-4-yl]pyridine-2-carboxamide is O=C(Nc1cnn(CCCCF)c1)c1cc(COc2cc(Cl)ccc2Cl)ccn1.
What is the InChIKey of 4-[(2,5-dichlorophenoxy)methyl]-N-[1-(4-fluorobutyl)pyrazol-4-yl]pyridine-2-carboxamide?
The InChIKey is OWGLKDLDURZATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN4O2/c21-15-3-4-17(22)19(10-15)29-13-14-5-7-24-18(9-14)20(28)26-16-11-25-27(12-16)8-2-1-6-23/h3-5,7,9-12H,1-2,6,8,13H2,(H,26,28).
What are the key properties of 4-[(2,5-dichlorophenoxy)methyl]-N-[1-(4-fluorobutyl)pyrazol-4-yl]pyridine-2-carboxamide?
4-[(2,5-dichlorophenoxy)methyl]-N-[1-(4-fluorobutyl)pyrazol-4-yl]pyridine-2-carboxamide has a molecular weight of 437.30 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichlorophenoxy)methyl]-N-[1-(4-fluorobutyl)pyrazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 69070605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).