4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile

C24H21N3O — CID 68802756

IUPAC4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
SMILESCCc1ccc2c(-c3ccc(C#N)cc3)c(-c3ccc(OC)cc3)c(C)nn12
InChIInChI=1S/C24H21N3O/c1-4-20-11-14-22-24(19-7-5-17(15-25)6-8-19)23(16(2)26-27(20)22)18-9-12-21(28-3)13-10-18/h5-14H,4H2,1-3H3
InChIKeyUBFIFTHRIHPRNW-UHFFFAOYSA-N
MW367.45 g/mol
LogP5.42
Rot. Bonds4

About 4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile

4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile (PubChem CID 68802756) has the molecular formula C24H21N3O and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
PubChem CID68802756
Molecular FormulaC24H21N3O
Molecular Weight367.45 g/mol
Exact Mass367.17
IUPAC Name4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
SMILESCCc1ccc2c(-c3ccc(C#N)cc3)c(-c3ccc(OC)cc3)c(C)nn12
InChIInChI=1S/C24H21N3O/c1-4-20-11-14-22-24(19-7-5-17(15-25)6-8-19)23(16(2)26-27(20)22)18-9-12-21(28-3)13-10-18/h5-14H,4H2,1-3H3
InChIKeyUBFIFTHRIHPRNW-UHFFFAOYSA-N
XLogP5.42
TPSA50.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 69308143
4-methoxy(13C)benzonitrile
CID 175991125
2-[4-(4-cyanophenyl)-7-ethylpyrrolo[1,2-b]pyridazin-2-yl]ethanesulfinate
CID 174483474
5-[4-(3-cyanophenyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 68805194
4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile
CID 129203224
5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 68805234
2-(4-methoxyphenyl)-1-methylindole-5-carbonitrile
CID 21432563
ethyl 3-[4-(3-cyanophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 68804401
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
CID 139144298
4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile
CID 4226629
2-[[3-(4-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol
CID 16668304
1-ethyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile
CID 70859124

Frequently Asked Questions

What is the IUPAC name of 4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The IUPAC name of 4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile (CID 68802756) is 4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile.
What is the SMILES notation for 4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The canonical SMILES for 4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile is CCc1ccc2c(-c3ccc(C#N)cc3)c(-c3ccc(OC)cc3)c(C)nn12.
What is the InChIKey of 4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The InChIKey is UBFIFTHRIHPRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O/c1-4-20-11-14-22-24(19-7-5-17(15-25)6-8-19)23(16(2)26-27(20)22)18-9-12-21(28-3)13-10-18/h5-14H,4H2,1-3H3.
What are the key properties of 4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile has a molecular weight of 367.45 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-ethyl-3-(4-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile is sourced from PubChem (CID 68802756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).