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

C19H18ClN5O — CID 168678856

IUPAC3-(4-chlorophenyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1CCCc2c1n[nH]c2-c1ccnnc1
InChIInChI=1S/C19H18ClN5O/c20-15-6-3-13(4-7-15)5-8-17(26)25-11-1-2-16-18(23-24-19(16)25)14-9-10-21-22-12-14/h3-4,6-7,9-10,12H,1-2,5,8,11H2,(H,23,24)
InChIKeyGULVFZUATDGYDG-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.43
Rot. Bonds4

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

3-(4-chlorophenyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one (PubChem CID 168678856) has the molecular formula C19H18ClN5O and a molecular weight of 367.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one
PubChem CID168678856
Molecular FormulaC19H18ClN5O
Molecular Weight367.84 g/mol
Exact Mass367.12
IUPAC Name3-(4-chlorophenyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1CCCc2c1n[nH]c2-c1ccnnc1
InChIInChI=1S/C19H18ClN5O/c20-15-6-3-13(4-7-15)5-8-17(26)25-11-1-2-16-18(23-24-19(16)25)14-9-10-21-22-12-14/h3-4,6-7,9-10,12H,1-2,5,8,11H2,(H,23,24)
InChIKeyGULVFZUATDGYDG-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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one (CID 168678856) is 3-(4-chlorophenyl)-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-(4-chlorophenyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one is O=C(CCc1ccc(Cl)cc1)N1CCCc2c1n[nH]c2-c1ccnnc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?
The InChIKey is GULVFZUATDGYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O/c20-15-6-3-13(4-7-15)5-8-17(26)25-11-1-2-16-18(23-24-19(16)25)14-9-10-21-22-12-14/h3-4,6-7,9-10,12H,1-2,5,8,11H2,(H,23,24).
What are the key properties of 3-(4-chlorophenyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?
3-(4-chlorophenyl)-1-(3-pyridazin-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-(4-chlorophenyl)-1-(3-pyridazin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one is sourced from PubChem (CID 168678856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).