ethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

C18H21N5O3 — CID 21025102

IUPACethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(N3CCN(C(C)=O)CC3)c2c1C
InChIInChI=1S/C18H21N5O3/c1-4-26-18(25)15-11-23-16(12(15)2)17(14(9-19)10-20-23)22-7-5-21(6-8-22)13(3)24/h10-11H,4-8H2,1-3H3
InChIKeyLHMFZFWGNBYXLL-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.36
Rot. Bonds3

About ethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 21025102) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is ethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID21025102
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Nameethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(N3CCN(C(C)=O)CC3)c2c1C
InChIInChI=1S/C18H21N5O3/c1-4-26-18(25)15-11-23-16(12(15)2)17(14(9-19)10-20-23)22-7-5-21(6-8-22)13(3)24/h10-11H,4-8H2,1-3H3
InChIKeyLHMFZFWGNBYXLL-UHFFFAOYSA-N
XLogP1.36
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025100
ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025107
ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025109
ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791623
ethyl 4-chloro-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 58859633
ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469370
ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025110
6-ethoxy-4-[5-fluoro-6-[4-(2-methylprop-2-enoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 146667161
6-ethoxy-4-[6-[4-(2-methylbut-3-enoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 146668378
ethyl 4-cyano-6-methylpyridine-3-carboxylate
CID 101070953
heptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 155678319
6-ethoxy-4-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134436826

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 21025102) is ethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(N3CCN(C(C)=O)CC3)c2c1C.
What is the InChIKey of ethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is LHMFZFWGNBYXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-4-26-18(25)15-11-23-16(12(15)2)17(14(9-19)10-20-23)22-7-5-21(6-8-22)13(3)24/h10-11H,4-8H2,1-3H3.
What are the key properties of ethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 355.40 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 21025102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).