methyl 2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoate

C21H23N5O4 — CID 53368727

IUPACmethyl 2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)Cn1nc(-n2nc(C)cc2C)ccc1=O
InChIInChI=1S/C21H23N5O4/c1-14-11-15(2)26(23-14)18-9-10-20(28)25(24-18)13-19(27)22-17(21(29)30-3)12-16-7-5-4-6-8-16/h4-11,17H,12-13H2,1-3H3,(H,22,27)
InChIKeyGYABNWJLRYJBMO-UHFFFAOYSA-N
MW409.45 g/mol
LogP0.95
Rot. Bonds7

About methyl 2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoate

methyl 2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoate (PubChem CID 53368727) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is methyl 2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoate
PubChem CID53368727
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Namemethyl 2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)Cn1nc(-n2nc(C)cc2C)ccc1=O
InChIInChI=1S/C21H23N5O4/c1-14-11-15(2)26(23-14)18-9-10-20(28)25(24-18)13-19(27)22-17(21(29)30-3)12-16-7-5-4-6-8-16/h4-11,17H,12-13H2,1-3H3,(H,22,27)
InChIKeyGYABNWJLRYJBMO-UHFFFAOYSA-N
XLogP0.95
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-ethylacetamide
CID 90517813
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-2-phenylacetamide
CID 90538883
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(4-methylphenyl)acetamide
CID 90517737
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methylquinolin-4-yl)acetamide
CID 90517741
N-(3-oxo-1-phenylbutan-2-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 75479453
N-(1H-benzimidazol-2-ylmethyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetamide
CID 90517770
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55840453
methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 9276582
[1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 18161608
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95394900
(2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 51053788
methyl (2R)-2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 11222698

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoate (CID 53368727) is methyl 2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)Cn1nc(-n2nc(C)cc2C)ccc1=O.
What is the InChIKey of methyl 2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is GYABNWJLRYJBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-14-11-15(2)26(23-14)18-9-10-20(28)25(24-18)13-19(27)22-17(21(29)30-3)12-16-7-5-4-6-8-16/h4-11,17H,12-13H2,1-3H3,(H,22,27).
What are the key properties of methyl 2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoate?
methyl 2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 409.45 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 53368727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).