ethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate

C19H23N3O6 — CID 140830760

IUPACethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC(=O)OC)c(C)nn1Cc1ccc(OC)cc1
InChIInChI=1S/C19H23N3O6/c1-5-28-19(25)18-17(20-15(23)10-16(24)27-4)12(2)21-22(18)11-13-6-8-14(26-3)9-7-13/h6-9H,5,10-11H2,1-4H3,(H,20,23)
InChIKeyHSPMZUIHLHTBRD-UHFFFAOYSA-N
MW389.41 g/mol
LogP1.93
Rot. Bonds8

About ethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate

ethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate (PubChem CID 140830760) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is ethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate
PubChem CID140830760
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Nameethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC(=O)OC)c(C)nn1Cc1ccc(OC)cc1
InChIInChI=1S/C19H23N3O6/c1-5-28-19(25)18-17(20-15(23)10-16(24)27-4)12(2)21-22(18)11-13-6-8-14(26-3)9-7-13/h6-9H,5,10-11H2,1-4H3,(H,20,23)
InChIKeyHSPMZUIHLHTBRD-UHFFFAOYSA-N
XLogP1.93
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate
CID 172783189
1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
CID 90162740
ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 155678798
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxybenzamide
CID 19409659
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 23377749
ethyl 1,5-bis[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26223172
[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690785
N-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(4-methoxyphenyl)propanamide
CID 134712526
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 48980527
methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate
CID 11257354
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate (CID 140830760) is ethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate is CCOC(=O)c1c(NC(=O)CC(=O)OC)c(C)nn1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate?
The InChIKey is HSPMZUIHLHTBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-5-28-19(25)18-17(20-15(23)10-16(24)27-4)12(2)21-22(18)11-13-6-8-14(26-3)9-7-13/h6-9H,5,10-11H2,1-4H3,(H,20,23).
What are the key properties of ethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate?
ethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methoxy-3-oxopropanoyl)amino]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 140830760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).