3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one

C18H16ClFN6O — CID 168678867

IUPAC3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one
SMILESO=C(CCc1cnc(Cl)c(F)c1)N1CCCc2c1n[nH]c2-c1ccnnc1
InChIInChI=1S/C18H16ClFN6O/c19-17-14(20)8-11(9-21-17)3-4-15(27)26-7-1-2-13-16(24-25-18(13)26)12-5-6-22-23-10-12/h5-6,8-10H,1-4,7H2,(H,24,25)
InChIKeySKCQPZGGFDITGY-UHFFFAOYSA-N
MW386.82 g/mol
LogP2.97
Rot. Bonds4

About 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one

3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one (PubChem CID 168678867) has the molecular formula C18H16ClFN6O and a molecular weight of 386.82 g/mol. Its IUPAC name is 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one.

Molecular Properties

Compound Name3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one
PubChem CID168678867
Molecular FormulaC18H16ClFN6O
Molecular Weight386.82 g/mol
Exact Mass386.11
IUPAC Name3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one
SMILESO=C(CCc1cnc(Cl)c(F)c1)N1CCCc2c1n[nH]c2-c1ccnnc1
InChIInChI=1S/C18H16ClFN6O/c19-17-14(20)8-11(9-21-17)3-4-15(27)26-7-1-2-13-16(24-25-18(13)26)12-5-6-22-23-10-12/h5-6,8-10H,1-4,7H2,(H,24,25)
InChIKeySKCQPZGGFDITGY-UHFFFAOYSA-N
XLogP2.97
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 52.97
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 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?
The IUPAC name of 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one (CID 168678867) is 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one.
What is the SMILES notation for 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?
The canonical SMILES for 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one is O=C(CCc1cnc(Cl)c(F)c1)N1CCCc2c1n[nH]c2-c1ccnnc1.
What is the InChIKey of 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?
The InChIKey is SKCQPZGGFDITGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN6O/c19-17-14(20)8-11(9-21-17)3-4-15(27)26-7-1-2-13-16(24-25-18(13)26)12-5-6-22-23-10-12/h5-6,8-10H,1-4,7H2,(H,24,25).
What are the key properties of 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?
3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one has a molecular weight of 386.82 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one is sourced from PubChem (CID 168678867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).