[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

C24H25N5O7 — CID 4843053

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESCc1c(NC(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H25N5O7/c1-16-22(23(31)28(26(16)2)18-6-4-3-5-7-18)25-21(30)15-36-24(32)17-8-9-19(20(14-17)29(33)34)27-10-12-35-13-11-27/h3-9,14H,10-13,15H2,1-2H3,(H,25,30)
InChIKeyUVRDLWJFVFMGHD-UHFFFAOYSA-N
MW495.49 g/mol
LogP2.02
Rot. Bonds7

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 4843053) has the molecular formula C24H25N5O7 and a molecular weight of 495.49 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID4843053
Molecular FormulaC24H25N5O7
Molecular Weight495.49 g/mol
Exact Mass495.18
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESCc1c(NC(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H25N5O7/c1-16-22(23(31)28(26(16)2)18-6-4-3-5-7-18)25-21(30)15-36-24(32)17-8-9-19(20(14-17)29(33)34)27-10-12-35-13-11-27/h3-9,14H,10-13,15H2,1-2H3,(H,25,30)
InChIKeyUVRDLWJFVFMGHD-UHFFFAOYSA-N
XLogP2.02
TPSA137.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839499
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[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378426
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 16514691
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 3267336
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5030164
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
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[2-(cyclohexylamino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378611
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 5092383
2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate
CID 5182164
[2-(2-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376560
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Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (CID 4843053) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is Cc1c(NC(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is UVRDLWJFVFMGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O7/c1-16-22(23(31)28(26(16)2)18-6-4-3-5-7-18)25-21(30)15-36-24(32)17-8-9-19(20(14-17)29(33)34)27-10-12-35-13-11-27/h3-9,14H,10-13,15H2,1-2H3,(H,25,30).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 495.49 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 4843053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).