2-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-3-phenylpropanenitrile

C24H22FN5O — CID 134564085

IUPAC2-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-3-phenylpropanenitrile
SMILESCCOc1ccc(-n2nc3c(C(C#N)Cc4ccccc4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C24H22FN5O/c1-4-31-19-10-11-21(20(25)13-19)30-16(3)22-15(2)27-28-23(24(22)29-30)18(14-26)12-17-8-6-5-7-9-17/h5-11,13,18H,4,12H2,1-3H3
InChIKeyPGPFVWGWQKZQLF-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.82
Rot. Bonds6

About 2-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-3-phenylpropanenitrile

2-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-3-phenylpropanenitrile (PubChem CID 134564085) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-3-phenylpropanenitrile
PubChem CID134564085
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name2-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-3-phenylpropanenitrile
SMILESCCOc1ccc(-n2nc3c(C(C#N)Cc4ccccc4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C24H22FN5O/c1-4-31-19-10-11-21(20(25)13-19)30-16(3)22-15(2)27-28-23(24(22)29-30)18(14-26)12-17-8-6-5-7-9-17/h5-11,13,18H,4,12H2,1-3H3
InChIKeyPGPFVWGWQKZQLF-UHFFFAOYSA-N
XLogP4.82
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-ethoxyphenyl)-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine
CID 715493
7-chloro-2-(4-ethoxyphenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazine
CID 848991
6-(4-Ethoxy-phenyl)-1-(4-ethyl-phenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 9977389
1-Cyclopropyl-6-(4-ethoxy-phenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 9996195
6-(4-Ethoxy-phenyl)-1,5,7-trimethyl-4-p-tolyl-6H-pyrrolo[3,4-d]pyridazine
CID 10022126
1,6-Bis-(4-ethoxy-phenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 10046621
6-(4-Ethoxy-phenyl)-1-isobutyl-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 10065679
6-(4-Ethoxy-phenyl)-1-(4-fluoro-phenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 10068070
1-Cyclopentyl-6-(4-ethoxy-phenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 10089184
6-(4-Ethoxyphenyl)-1,5,7-trimethyl-4-pentylpyrrolo[3,4-D]pyridazine
CID 10089311
6-(4-Ethoxy-phenyl)-1-ethyl-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 10357989
1-Cyclopentylmethyl-6-(4-ethoxy-phenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 10406422

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-3-phenylpropanenitrile?
The IUPAC name of 2-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-3-phenylpropanenitrile (CID 134564085) is 2-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-3-phenylpropanenitrile.
What is the SMILES notation for 2-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-3-phenylpropanenitrile?
The canonical SMILES for 2-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-3-phenylpropanenitrile is CCOc1ccc(-n2nc3c(C(C#N)Cc4ccccc4)nnc(C)c3c2C)c(F)c1.
What is the InChIKey of 2-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-3-phenylpropanenitrile?
The InChIKey is PGPFVWGWQKZQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c1-4-31-19-10-11-21(20(25)13-19)30-16(3)22-15(2)27-28-23(24(22)29-30)18(14-26)12-17-8-6-5-7-9-17/h5-11,13,18H,4,12H2,1-3H3.
What are the key properties of 2-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-3-phenylpropanenitrile?
2-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-3-phenylpropanenitrile has a molecular weight of 415.47 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-3-phenylpropanenitrile is sourced from PubChem (CID 134564085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).