5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C23H28ClN5O3 — CID 43004881

IUPAC5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NCCCN3C(=O)NC4(CCCC4)C3=O)c2Cl)cc1
InChIInChI=1S/C23H28ClN5O3/c1-15-6-8-17(9-7-15)14-29-19(24)18(16(2)27-29)20(30)25-12-5-13-28-21(31)23(26-22(28)32)10-3-4-11-23/h6-9H,3-5,10-14H2,1-2H3,(H,25,30)(H,26,32)
InChIKeyVYPPLPLMBXAOMY-UHFFFAOYSA-N
MW457.96 g/mol
LogP3.19
Rot. Bonds7

About 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 43004881) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID43004881
Molecular FormulaC23H28ClN5O3
Molecular Weight457.96 g/mol
Exact Mass457.19
IUPAC Name5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NCCCN3C(=O)NC4(CCCC4)C3=O)c2Cl)cc1
InChIInChI=1S/C23H28ClN5O3/c1-15-6-8-17(9-7-15)14-29-19(24)18(16(2)27-29)20(30)25-12-5-13-28-21(31)23(26-22(28)32)10-3-4-11-23/h6-9H,3-5,10-14H2,1-2H3,(H,25,30)(H,26,32)
InChIKeyVYPPLPLMBXAOMY-UHFFFAOYSA-N
XLogP3.19
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 27647040
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5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide
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CID 31365143
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide
CID 55862870
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CID 26911967
5-chloro-N-(3-hydroxybutyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
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5-chloro-1-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78839556
N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 55613537
5-chloro-1-[(4-fluorophenyl)methyl]-N-hexyl-3-methylpyrazole-4-carboxamide
CID 32647072
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 37363146
5-chloro-3-methyl-N-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26313221

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 43004881) is 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)NCCCN3C(=O)NC4(CCCC4)C3=O)c2Cl)cc1.
What is the InChIKey of 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is VYPPLPLMBXAOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3/c1-15-6-8-17(9-7-15)14-29-19(24)18(16(2)27-29)20(30)25-12-5-13-28-21(31)23(26-22(28)32)10-3-4-11-23/h6-9H,3-5,10-14H2,1-2H3,(H,25,30)(H,26,32).
What are the key properties of 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 457.96 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 43004881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).