1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone

C19H20N4O2 — CID 163374374

IUPAC1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2c[nH]c3nnc(-c4ccccc4O)cc23)CC1
InChIInChI=1S/C19H20N4O2/c1-12(24)23-8-6-13(7-9-23)16-11-20-19-15(16)10-17(21-22-19)14-4-2-3-5-18(14)25/h2-5,10-11,13,25H,6-9H2,1H3,(H,20,22)
InChIKeyOOPVPJZTPKBRPC-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.06
Rot. Bonds2

About 1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone

1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone (PubChem CID 163374374) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone
PubChem CID163374374
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2c[nH]c3nnc(-c4ccccc4O)cc23)CC1
InChIInChI=1S/C19H20N4O2/c1-12(24)23-8-6-13(7-9-23)16-11-20-19-15(16)10-17(21-22-19)14-4-2-3-5-18(14)25/h2-5,10-11,13,25H,6-9H2,1H3,(H,20,22)
InChIKeyOOPVPJZTPKBRPC-UHFFFAOYSA-N
XLogP3.06
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone (CID 163374374) is 1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2c[nH]c3nnc(-c4ccccc4O)cc23)CC1.
What is the InChIKey of 1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone?
The InChIKey is OOPVPJZTPKBRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-12(24)23-8-6-13(7-9-23)16-11-20-19-15(16)10-17(21-22-19)14-4-2-3-5-18(14)25/h2-5,10-11,13,25H,6-9H2,1H3,(H,20,22).
What are the key properties of 1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone?
1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone has a molecular weight of 336.40 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 163374374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).