[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate

C20H20ClN5O5 — CID 16604461

IUPAC[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1)NN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C20H20ClN5O5/c21-13-6-4-12(5-7-13)14-10-15(24-23-14)17(28)31-11-16(27)25-26-18(29)20(22-19(26)30)8-2-1-3-9-20/h4-7,10H,1-3,8-9,11H2,(H,22,30)(H,23,24)(H,25,27)
InChIKeyHVKPIVXXXAWICN-UHFFFAOYSA-N
MW445.86 g/mol
LogP2.17
Rot. Bonds5

About [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate

[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 16604461) has the molecular formula C20H20ClN5O5 and a molecular weight of 445.86 g/mol. Its IUPAC name is [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID16604461
Molecular FormulaC20H20ClN5O5
Molecular Weight445.86 g/mol
Exact Mass445.12
IUPAC Name[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1)NN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C20H20ClN5O5/c21-13-6-4-12(5-7-13)14-10-15(24-23-14)17(28)31-11-16(27)25-26-18(29)20(22-19(26)30)8-2-1-3-9-20/h4-7,10H,1-3,8-9,11H2,(H,22,30)(H,23,24)(H,25,27)
InChIKeyHVKPIVXXXAWICN-UHFFFAOYSA-N
XLogP2.17
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 16604465
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579141
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] benzoate
CID 7874358
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873242
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 7891326
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16575783
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 16522998
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525387
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 7717000
3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 55504513
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 16505285
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510701

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate (CID 16604461) is [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate is O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1)NN1C(=O)NC2(CCCCC2)C1=O.
What is the InChIKey of [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is HVKPIVXXXAWICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O5/c21-13-6-4-12(5-7-13)14-10-15(24-23-14)17(28)31-11-16(27)25-26-18(29)20(22-19(26)30)8-2-1-3-9-20/h4-7,10H,1-3,8-9,11H2,(H,22,30)(H,23,24)(H,25,27).
What are the key properties of [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate?
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 445.86 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 16604461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).