N-cyclopropyl-3-[1-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide

C23H20FN5O2 — CID 46880313

IUPACN-cyclopropyl-3-[1-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Oc1nnc(C)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C23H20FN5O2/c1-13-3-4-15(22(30)26-17-7-8-17)11-20(13)31-23-19-12-25-29(21(19)14(2)27-28-23)18-9-5-16(24)6-10-18/h3-6,9-12,17H,7-8H2,1-2H3,(H,26,30)
InChIKeyYIGSFDZVEUVZOH-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.26
Rot. Bonds5

About N-cyclopropyl-3-[1-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide

N-cyclopropyl-3-[1-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide (PubChem CID 46880313) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is N-cyclopropyl-3-[1-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[1-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide
PubChem CID46880313
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC NameN-cyclopropyl-3-[1-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Oc1nnc(C)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C23H20FN5O2/c1-13-3-4-15(22(30)26-17-7-8-17)11-20(13)31-23-19-12-25-29(21(19)14(2)27-28-23)18-9-5-16(24)6-10-18/h3-6,9-12,17H,7-8H2,1-2H3,(H,26,30)
InChIKeyYIGSFDZVEUVZOH-UHFFFAOYSA-N
XLogP4.26
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-acetamido-4-(4-fluorophenyl)-3-methylpyrazol-1-yl]-N-cyclopropylbenzamide
CID 46334938
1-(4-fluorophenyl)-5-methyl-N-piperidin-4-ylpyrazole-4-carboxamide
CID 119387105
3-[5-amino-4-(3-methoxy-4-methylbenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 142992738
N-(4-aminocyclohexyl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119477007
1-(4-fluorophenyl)-5-methyl-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 119387104
2-(4-fluorophenyl)-N-(4-methylcyclohexyl)-3-oxo-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 53132415
N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 42674099
N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide
CID 42673596
3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 23400164
tert-butyl 4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 52731094
N-(4-aminocyclohexyl)-3-methoxy-4-methylbenzamide;hydrochloride
CID 119474495
N-cyclopropyl-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18136479

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[1-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[1-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide (CID 46880313) is N-cyclopropyl-3-[1-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[1-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[1-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1Oc1nnc(C)c2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of N-cyclopropyl-3-[1-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide?
The InChIKey is YIGSFDZVEUVZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-13-3-4-15(22(30)26-17-7-8-17)11-20(13)31-23-19-12-25-29(21(19)14(2)27-28-23)18-9-5-16(24)6-10-18/h3-6,9-12,17H,7-8H2,1-2H3,(H,26,30).
What are the key properties of N-cyclopropyl-3-[1-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide?
N-cyclopropyl-3-[1-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide has a molecular weight of 417.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[1-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide is sourced from PubChem (CID 46880313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).