[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

C28H22N4O5 — CID 55644643

IUPAC[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OC(C)C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cn2)n1
InChIInChI=1S/C28H22N4O5/c1-15-13-16(2)32(31-15)23-12-11-18(14-29-23)28(36)37-17(3)27(35)30-22-10-6-9-21-24(22)26(34)20-8-5-4-7-19(20)25(21)33/h4-14,17H,1-3H3,(H,30,35)
InChIKeyCHKBQNPMPPWRLQ-UHFFFAOYSA-N
MW494.51 g/mol
LogP3.84
Rot. Bonds5

About [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 55644643) has the molecular formula C28H22N4O5 and a molecular weight of 494.51 g/mol. Its IUPAC name is [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID55644643
Molecular FormulaC28H22N4O5
Molecular Weight494.51 g/mol
Exact Mass494.16
IUPAC Name[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OC(C)C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cn2)n1
InChIInChI=1S/C28H22N4O5/c1-15-13-16(2)32(31-15)23-12-11-18(14-29-23)28(36)37-17(3)27(35)30-22-10-6-9-21-24(22)26(34)20-8-5-4-7-19(20)25(21)33/h4-14,17H,1-3H3,(H,30,35)
InChIKeyCHKBQNPMPPWRLQ-UHFFFAOYSA-N
XLogP3.84
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644639
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704026
[1-(benzylamino)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46459431
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 55404079
propan-2-yl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644847
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 41293384
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 55568043
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428022
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55373850
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 46687766
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644815
(2-oxo-2-propan-2-yloxyethyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704824

Frequently Asked Questions

What is the IUPAC name of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (CID 55644643) is [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is Cc1cc(C)n(-c2ccc(C(=O)OC(C)C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cn2)n1.
What is the InChIKey of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is CHKBQNPMPPWRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O5/c1-15-13-16(2)32(31-15)23-12-11-18(14-29-23)28(36)37-17(3)27(35)30-22-10-6-9-21-24(22)26(34)20-8-5-4-7-19(20)25(21)33/h4-14,17H,1-3H3,(H,30,35).
What are the key properties of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 494.51 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 55644643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).