[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate

C20H21N5O5 — CID 9487408

IUPAC[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
SMILESCc1ccc(-n2nc(C)cc2NC(=O)COC(=O)CCn2[nH]c(=O)ccc2=O)cc1
InChIInChI=1S/C20H21N5O5/c1-13-3-5-15(6-4-13)25-16(11-14(2)22-25)21-18(27)12-30-20(29)9-10-24-19(28)8-7-17(26)23-24/h3-8,11H,9-10,12H2,1-2H3,(H,21,27)(H,23,26)
InChIKeySNIYRTCEDYIANN-UHFFFAOYSA-N
MW411.42 g/mol
LogP0.91
Rot. Bonds7

About [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate

[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate (PubChem CID 9487408) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
PubChem CID9487408
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
SMILESCc1ccc(-n2nc(C)cc2NC(=O)COC(=O)CCn2[nH]c(=O)ccc2=O)cc1
InChIInChI=1S/C20H21N5O5/c1-13-3-5-15(6-4-13)25-16(11-14(2)22-25)21-18(27)12-30-20(29)9-10-24-19(28)8-7-17(26)23-24/h3-8,11H,9-10,12H2,1-2H3,(H,21,27)(H,23,26)
InChIKeySNIYRTCEDYIANN-UHFFFAOYSA-N
XLogP0.91
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970020
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-phenoxypropanoate
CID 24570195
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55999227
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 41285441
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736719
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate
CID 55704725
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55925781
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 42001529
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841934
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 9485546
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 9487657
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 29426574

Frequently Asked Questions

What is the IUPAC name of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The IUPAC name of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate (CID 9487408) is [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate.
What is the SMILES notation for [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The canonical SMILES for [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate is Cc1ccc(-n2nc(C)cc2NC(=O)COC(=O)CCn2[nH]c(=O)ccc2=O)cc1.
What is the InChIKey of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The InChIKey is SNIYRTCEDYIANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-13-3-5-15(6-4-13)25-16(11-14(2)22-25)21-18(27)12-30-20(29)9-10-24-19(28)8-7-17(26)23-24/h3-8,11H,9-10,12H2,1-2H3,(H,21,27)(H,23,26).
What are the key properties of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate?
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate has a molecular weight of 411.42 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate is sourced from PubChem (CID 9487408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).