1-(4-methylphenyl)-5-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyrrolidine-3-carboxamide

C21H22N6O3 — CID 90538835

IUPAC1-(4-methylphenyl)-5-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCCn3nc(-n4cccn4)ccc3=O)CC2=O)cc1
InChIInChI=1S/C21H22N6O3/c1-15-3-5-17(6-4-15)25-14-16(13-20(25)29)21(30)22-10-12-27-19(28)8-7-18(24-27)26-11-2-9-23-26/h2-9,11,16H,10,12-14H2,1H3,(H,22,30)
InChIKeyVAALQHNDQIWWBR-UHFFFAOYSA-N
MW406.45 g/mol
LogP0.91
Rot. Bonds6

About 1-(4-methylphenyl)-5-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyrrolidine-3-carboxamide

1-(4-methylphenyl)-5-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 90538835) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyrrolidine-3-carboxamide
PubChem CID90538835
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name1-(4-methylphenyl)-5-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCCn3nc(-n4cccn4)ccc3=O)CC2=O)cc1
InChIInChI=1S/C21H22N6O3/c1-15-3-5-17(6-4-15)25-14-16(13-20(25)29)21(30)22-10-12-27-19(28)8-7-18(24-27)26-11-2-9-23-26/h2-9,11,16H,10,12-14H2,1H3,(H,22,30)
InChIKeyVAALQHNDQIWWBR-UHFFFAOYSA-N
XLogP0.91
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methylphenyl)-5-oxo-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxamide
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N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide
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1-(4-ethylphenyl)-5-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide
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6-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
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2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
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1-(4-methylphenyl)-N-octyl-5-oxopyrrolidine-3-carboxamide
CID 108793622
N-[2-(6-oxopyridazin-1-yl)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168767
3,4-dimethoxy-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-5-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyrrolidine-3-carboxamide (CID 90538835) is 1-(4-methylphenyl)-5-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-5-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-5-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)NCCn3nc(-n4cccn4)ccc3=O)CC2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is VAALQHNDQIWWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-15-3-5-17(6-4-15)25-14-16(13-20(25)29)21(30)22-10-12-27-19(28)8-7-18(24-27)26-11-2-9-23-26/h2-9,11,16H,10,12-14H2,1H3,(H,22,30).
What are the key properties of 1-(4-methylphenyl)-5-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyrrolidine-3-carboxamide?
1-(4-methylphenyl)-5-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 90538835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).