5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile

C21H16N4O — CID 22179532

IUPAC5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCc1ccn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C21H16N4O/c1-15-11-12-25-21(15)20(16(13-22)14-23-25)24-17-7-9-19(10-8-17)26-18-5-3-2-4-6-18/h2-12,14,24H,1H3
InChIKeyZRKQTGNEIVHLLJ-UHFFFAOYSA-N
MW340.39 g/mol
LogP5.05
Rot. Bonds4

About 5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile

5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 22179532) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID22179532
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCc1ccn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C21H16N4O/c1-15-11-12-25-21(15)20(16(13-22)14-23-25)24-17-7-9-19(10-8-17)26-18-5-3-2-4-6-18/h2-12,14,24H,1H3
InChIKeyZRKQTGNEIVHLLJ-UHFFFAOYSA-N
XLogP5.05
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.39
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 25072002
N-[[1-(4-phenoxyphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146293510
N-(3-cyanopyrazolo[1,5-a]pyridin-5-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butanamide
CID 137640391
5-[(3S)-3-piperidylamino]-7-(4-ethoxyphenylamino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile
CID 11852873
5-[(4-Aminocyclohexyl)amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile
CID 11993960
5-[(4-Aminocyclohexyl)amino]-7-(4-ethoxyanilino)-6-ethylpyrazolo[1,5-a]pyridine-4-carbonitrile
CID 11993962
7-(4-Ethoxyanilino)-6-methyl-5-[[4-(2-methylpropylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyridine-4-carbonitrile
CID 11993963
1-[3-Cyano-4-[4-(2-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
CID 20791410
1-(3-cyano-4-(4-(2-methoxyphenoxy)phenylamino)-5-methylH-pyrrolo[1,2-b]pyridazin-6-yl)-3-(2-morpholinoethyl)urea
CID 20791412
1-(3-cyano-4-(4-(3-methoxyphenoxy)phenylamino)-5-methylH-pyrrolo[1,2-b]pyridazin-6-yl)-3-(2-morpholinoethyl)urea
CID 20791416
{3-Cyano-4-[4-(2-methoxy-phenoxy)-phenylamino]-5-methyl-pyrrolo[1,2-b]pyridazin-6-yl}-carbamic acid 2-morpholin-4-yl-ethyl ester
CID 20791505
2-morpholinoethyl 3-cyano-4-(4-(3-methoxyphenoxy)phenylamino)-5-methylH-pyrrolo[1,2-b]pyridazin-6-ylcarbamate
CID 20791507

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 22179532) is 5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile is Cc1ccn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is ZRKQTGNEIVHLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c1-15-11-12-25-21(15)20(16(13-22)14-23-25)24-17-7-9-19(10-8-17)26-18-5-3-2-4-6-18/h2-12,14,24H,1H3.
What are the key properties of 5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 340.39 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 22179532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).