ethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate

C26H27N5O4 — CID 95074986

IUPACethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@@H](CC)n2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)c1
InChIInChI=1S/C26H27N5O4/c1-5-21(24(32)27-19-12-10-11-18(15-19)26(34)35-6-2)31-25(33)22-17(4)30(20-13-8-7-9-14-20)29-23(22)16(3)28-31/h7-15,21H,5-6H2,1-4H3,(H,27,32)/t21-/m1/s1
InChIKeyVISVHOYIGUJKKL-OAQYLSRUSA-N
MW473.53 g/mol
LogP3.97
Rot. Bonds7

About ethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate

ethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate (PubChem CID 95074986) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is ethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate
PubChem CID95074986
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Nameethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@@H](CC)n2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)c1
InChIInChI=1S/C26H27N5O4/c1-5-21(24(32)27-19-12-10-11-18(15-19)26(34)35-6-2)31-25(33)22-17(4)30(20-13-8-7-9-14-20)29-23(22)16(3)28-31/h7-15,21H,5-6H2,1-4H3,(H,27,32)/t21-/m1/s1
InChIKeyVISVHOYIGUJKKL-OAQYLSRUSA-N
XLogP3.97
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate (CID 95074986) is ethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)[C@@H](CC)n2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)c1.
What is the InChIKey of ethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate?
The InChIKey is VISVHOYIGUJKKL-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-5-21(24(32)27-19-12-10-11-18(15-19)26(34)35-6-2)31-25(33)22-17(4)30(20-13-8-7-9-14-20)29-23(22)16(3)28-31/h7-15,21H,5-6H2,1-4H3,(H,27,32)/t21-/m1/s1.
What are the key properties of ethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate?
ethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate has a molecular weight of 473.53 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate is sourced from PubChem (CID 95074986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).