[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate

C23H26N4O4 — CID 7602261

IUPAC[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
SMILESCc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3ccccc3NCCO)c2C)cc1
InChIInChI=1S/C23H26N4O4/c1-15-8-10-18(11-9-15)27-17(3)22(16(2)26-27)25-21(29)14-31-23(30)19-6-4-5-7-20(19)24-12-13-28/h4-11,24,28H,12-14H2,1-3H3,(H,25,29)
InChIKeyWBLKNWOXVUIREM-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.00
Rot. Bonds8

About [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 7602261) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
PubChem CID7602261
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
SMILESCc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3ccccc3NCCO)c2C)cc1
InChIInChI=1S/C23H26N4O4/c1-15-8-10-18(11-9-15)27-17(3)22(16(2)26-27)25-21(29)14-31-23(30)19-6-4-5-7-20(19)24-12-13-28/h4-11,24,28H,12-14H2,1-3H3,(H,25,29)
InChIKeyWBLKNWOXVUIREM-UHFFFAOYSA-N
XLogP3.00
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate with MolForge

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Related Compounds

[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
[2-(Methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2427703
[2-(Benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2447752
[2-(2-Acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4828877
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821117
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16278673
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 16564566
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 24819816
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 25163623
[2-(Ethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2436306
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4784361
[2-(2-Fluoro-4-methylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791067

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate (CID 7602261) is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate is Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3ccccc3NCCO)c2C)cc1.
What is the InChIKey of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is WBLKNWOXVUIREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-8-10-18(11-9-15)27-17(3)22(16(2)26-27)25-21(29)14-31-23(30)19-6-4-5-7-20(19)24-12-13-28/h4-11,24,28H,12-14H2,1-3H3,(H,25,29).
What are the key properties of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 422.49 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 7602261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).