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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Related Compounds

2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid
CID 163374448
2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-N,N-dimethylacetamide
CID 163374336
2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 155391876
1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone
CID 170549818
2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine
CID 177023887
1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone
CID 163374412
1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 177023273
4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-1-carboxylic acid
CID 137045885
2-(5-chloro-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol
CID 163374209
1-[3-[7-cyclopropyl-3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]ethanone
CID 170351391
1-[4-[6-(methylamino)-1H-indol-3-yl]piperidin-1-yl]ethanone
CID 163684604
2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177024163

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).