[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate

C21H22ClN5O5 — CID 16604465

IUPAC[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
SMILESCC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)c1cc(-c3ccc(Cl)cc3)n[nH]1)C2=O
InChIInChI=1S/C21H22ClN5O5/c1-12-6-8-21(9-7-12)19(30)27(20(31)23-21)26-17(28)11-32-18(29)16-10-15(24-25-16)13-2-4-14(22)5-3-13/h2-5,10,12H,6-9,11H2,1H3,(H,23,31)(H,24,25)(H,26,28)
InChIKeyQYJRWFKBEXYHFV-UHFFFAOYSA-N
MW459.89 g/mol
LogP2.42
Rot. Bonds5

About [2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate

[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 16604465) has the molecular formula C21H22ClN5O5 and a molecular weight of 459.89 g/mol. Its IUPAC name is [2-[(8-methyl-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-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID16604465
Molecular FormulaC21H22ClN5O5
Molecular Weight459.89 g/mol
Exact Mass459.13
IUPAC Name[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
SMILESCC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)c1cc(-c3ccc(Cl)cc3)n[nH]1)C2=O
InChIInChI=1S/C21H22ClN5O5/c1-12-6-8-21(9-7-12)19(30)27(20(31)23-21)26-17(28)11-32-18(29)16-10-15(24-25-16)13-2-4-14(22)5-3-13/h2-5,10,12H,6-9,11H2,1H3,(H,23,31)(H,24,25)(H,26,28)
InChIKeyQYJRWFKBEXYHFV-UHFFFAOYSA-N
XLogP2.42
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(8-methyl-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-[(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) is [2-[(8-methyl-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-[(8-methyl-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-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate is CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)c1cc(-c3ccc(Cl)cc3)n[nH]1)C2=O.
What is the InChIKey of [2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is QYJRWFKBEXYHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O5/c1-12-6-8-21(9-7-12)19(30)27(20(31)23-21)26-17(28)11-32-18(29)16-10-15(24-25-16)13-2-4-14(22)5-3-13/h2-5,10,12H,6-9,11H2,1H3,(H,23,31)(H,24,25)(H,26,28).
What are the key properties of [2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate?
[2-[(8-methyl-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 459.89 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8-methyl-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 16604465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).