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

C19H18ClN5O — CID 168678803

IUPAC3-(6-chloro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one
SMILESO=C(CCc1ccc(Cl)nc1)N1CCCc2c1n[nH]c2-c1ccncc1
InChIInChI=1S/C19H18ClN5O/c20-16-5-3-13(12-22-16)4-6-17(26)25-11-1-2-15-18(23-24-19(15)25)14-7-9-21-10-8-14/h3,5,7-10,12H,1-2,4,6,11H2,(H,23,24)
InChIKeyCKKXXGVIAOFPCW-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.43
Rot. Bonds4

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

3-(6-chloro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one (PubChem CID 168678803) has the molecular formula C19H18ClN5O and a molecular weight of 367.84 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one
PubChem CID168678803
Molecular FormulaC19H18ClN5O
Molecular Weight367.84 g/mol
Exact Mass367.12
IUPAC Name3-(6-chloro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one
SMILESO=C(CCc1ccc(Cl)nc1)N1CCCc2c1n[nH]c2-c1ccncc1
InChIInChI=1S/C19H18ClN5O/c20-16-5-3-13(12-22-16)4-6-17(26)25-11-1-2-15-18(23-24-19(15)25)14-7-9-21-10-8-14/h3,5,7-10,12H,1-2,4,6,11H2,(H,23,24)
InChIKeyCKKXXGVIAOFPCW-UHFFFAOYSA-N
XLogP3.43
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one (CID 168678803) is 3-(6-chloro-3-pyridinyl)-1-(3-pyridin-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-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one is O=C(CCc1ccc(Cl)nc1)N1CCCc2c1n[nH]c2-c1ccncc1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?
The InChIKey is CKKXXGVIAOFPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O/c20-16-5-3-13(12-22-16)4-6-17(26)25-11-1-2-15-18(23-24-19(15)25)14-7-9-21-10-8-14/h3,5,7-10,12H,1-2,4,6,11H2,(H,23,24).
What are the key properties of 3-(6-chloro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?
3-(6-chloro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one has a molecular weight of 367.84 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one is sourced from PubChem (CID 168678803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).