ethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate

C20H21N7O3 — CID 990448

IUPACethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nnc(C)c3c(C)n(-c4cccc(OC)c4)nc23)c1N
InChIInChI=1S/C20H21N7O3/c1-5-30-20(28)15-10-22-27(18(15)21)19-17-16(11(2)23-24-19)12(3)26(25-17)13-7-6-8-14(9-13)29-4/h6-10H,5,21H2,1-4H3
InChIKeyFVZCTGIZZUVQSR-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.39
Rot. Bonds5

About ethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate

ethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate (PubChem CID 990448) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is ethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate
PubChem CID990448
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Nameethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nnc(C)c3c(C)n(-c4cccc(OC)c4)nc23)c1N
InChIInChI=1S/C20H21N7O3/c1-5-30-20(28)15-10-22-27(18(15)21)19-17-16(11(2)23-24-19)12(3)26(25-17)13-7-6-8-14(9-13)29-4/h6-10H,5,21H2,1-4H3
InChIKeyFVZCTGIZZUVQSR-UHFFFAOYSA-N
XLogP2.39
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 5-amino-1-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 82365413
2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine
CID 53213525
ethyl 5-amino-1-[4-[(3-methoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363338
ethyl 5-amino-1-[2-(3-methoxyphenyl)acetyl]pyrazole-4-carboxylate
CID 2815824
ethyl 1-[6-[(3-methoxyphenyl)methylsulfanyl]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate
CID 50844729
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
ethyl 5-amino-1-(6-methoxy-3-pyridinyl)pyrazole-4-carboxylate
CID 67053258
ethyl 5-chloro-1-(3-ethylphenyl)pyrazole-4-carboxylate
CID 21289696
ethyl 5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341
ethyl 5-amino-1-(3,5-difluorophenyl)pyrazole-4-carboxylate
CID 83808189
ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate
CID 21289675
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate (CID 990448) is ethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nnc(C)c3c(C)n(-c4cccc(OC)c4)nc23)c1N.
What is the InChIKey of ethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate?
The InChIKey is FVZCTGIZZUVQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-5-30-20(28)15-10-22-27(18(15)21)19-17-16(11(2)23-24-19)12(3)26(25-17)13-7-6-8-14(9-13)29-4/h6-10H,5,21H2,1-4H3.
What are the key properties of ethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 990448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).