3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide

C26H29N5O3 — CID 24789951

IUPAC3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide
SMILESCCOc1ccc(CCNC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIInChI=1S/C26H29N5O3/c1-4-34-22-12-10-20(11-13-22)14-16-27-23(32)15-17-30-26(33)25-24(18(2)28-30)19(3)31(29-25)21-8-6-5-7-9-21/h5-13H,4,14-17H2,1-3H3,(H,27,32)
InChIKeyJCTXMWXNJRVUNN-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.35
Rot. Bonds9

About 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide

3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide (PubChem CID 24789951) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide
PubChem CID24789951
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide
SMILESCCOc1ccc(CCNC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIInChI=1S/C26H29N5O3/c1-4-34-22-12-10-20(11-13-22)14-16-27-23(32)15-17-30-26(33)25-24(18(2)28-30)19(3)31(29-25)21-8-6-5-7-9-21/h5-13H,4,14-17H2,1-3H3,(H,27,32)
InChIKeyJCTXMWXNJRVUNN-UHFFFAOYSA-N
XLogP3.35
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide (CID 24789951) is 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide is CCOc1ccc(CCNC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1.
What is the InChIKey of 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide?
The InChIKey is JCTXMWXNJRVUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-4-34-22-12-10-20(11-13-22)14-16-27-23(32)15-17-30-26(33)25-24(18(2)28-30)19(3)31(29-25)21-8-6-5-7-9-21/h5-13H,4,14-17H2,1-3H3,(H,27,32).
What are the key properties of 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide?
3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide has a molecular weight of 459.55 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 24789951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).