2-(4-ethoxyphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine

C20H25N5O2 — CID 56659471

IUPAC2-(4-ethoxyphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2nc3c(N4CC[C@@H](OC)C4)nnc(C)c3c2C)cc1
InChIInChI=1S/C20H25N5O2/c1-5-27-16-8-6-15(7-9-16)25-14(3)18-13(2)21-22-20(19(18)23-25)24-11-10-17(12-24)26-4/h6-9,17H,5,10-12H2,1-4H3/t17-/m1/s1
InChIKeyCMKXTNFXBYWXGN-QGZVFWFLSA-N
MW367.45 g/mol
LogP3.06
Rot. Bonds5

About 2-(4-ethoxyphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine

2-(4-ethoxyphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine (PubChem CID 56659471) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine
PubChem CID56659471
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name2-(4-ethoxyphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2nc3c(N4CC[C@@H](OC)C4)nnc(C)c3c2C)cc1
InChIInChI=1S/C20H25N5O2/c1-5-27-16-8-6-15(7-9-16)25-14(3)18-13(2)21-22-20(19(18)23-25)24-11-10-17(12-24)26-4/h6-9,17H,5,10-12H2,1-4H3/t17-/m1/s1
InChIKeyCMKXTNFXBYWXGN-QGZVFWFLSA-N
XLogP3.06
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine?
The IUPAC name of 2-(4-ethoxyphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine (CID 56659471) is 2-(4-ethoxyphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine.
What is the SMILES notation for 2-(4-ethoxyphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine?
The canonical SMILES for 2-(4-ethoxyphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine is CCOc1ccc(-n2nc3c(N4CC[C@@H](OC)C4)nnc(C)c3c2C)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine?
The InChIKey is CMKXTNFXBYWXGN-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-5-27-16-8-6-15(7-9-16)25-14(3)18-13(2)21-22-20(19(18)23-25)24-11-10-17(12-24)26-4/h6-9,17H,5,10-12H2,1-4H3/t17-/m1/s1.
What are the key properties of 2-(4-ethoxyphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine?
2-(4-ethoxyphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine has a molecular weight of 367.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-7-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dimethylpyrazolo[3,4-d]pyridazine is sourced from PubChem (CID 56659471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).