ethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

C25H28N4O5 — CID 46403422

IUPACethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NNC(=O)C(C)Oc3cccc(C)c3C)cc2)c1C
InChIInChI=1S/C25H28N4O5/c1-6-33-25(32)21-14-26-29(17(21)4)20-12-10-19(11-13-20)24(31)28-27-23(30)18(5)34-22-9-7-8-15(2)16(22)3/h7-14,18H,6H2,1-5H3,(H,27,30)(H,28,31)
InChIKeyXXBUZMDQLSAZDC-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.20
Rot. Bonds7

About ethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 46403422) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is ethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID46403422
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Nameethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NNC(=O)C(C)Oc3cccc(C)c3C)cc2)c1C
InChIInChI=1S/C25H28N4O5/c1-6-33-25(32)21-14-26-29(17(21)4)20-12-10-19(11-13-20)24(31)28-27-23(30)18(5)34-22-9-7-8-15(2)16(22)3/h7-14,18H,6H2,1-5H3,(H,27,30)(H,28,31)
InChIKeyXXBUZMDQLSAZDC-UHFFFAOYSA-N
XLogP3.20
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-2-(2,3-dimethylphenoxy)propanoyl]-4-(5-methylpyrazol-1-yl)benzohydrazide
CID 9425399
ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 43070191
N'-[2-(2,3-dimethylphenoxy)propanoyl]-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 51192314
1-(4-chlorophenyl)-N'-[2-(2,3-dimethylphenoxy)propanoyl]-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 46537226
ethyl 5-methyl-1-[4-(pentan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46403241
ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 71849193
N'-[(2R)-2-(2,3-dimethylphenoxy)propanoyl]-1-phenylpyrazole-4-carbohydrazide
CID 9425429
ethyl 5-methyl-1-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 43070258
4-cyano-N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]benzohydrazide
CID 8880270
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
4-(difluoromethoxy)-N'-[2-(2,3-dimethylphenoxy)propanoyl]benzohydrazide
CID 43004004
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (CID 46403422) is ethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NNC(=O)C(C)Oc3cccc(C)c3C)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is XXBUZMDQLSAZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-6-33-25(32)21-14-26-29(17(21)4)20-12-10-19(11-13-20)24(31)28-27-23(30)18(5)34-22-9-7-8-15(2)16(22)3/h7-14,18H,6H2,1-5H3,(H,27,30)(H,28,31).
What are the key properties of ethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 46403422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).