ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate

C20H22N4O3 — CID 46261291

IUPACethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1c(C)nn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C20H22N4O3/c1-3-27-19(26)13-18(25)21-14-17-15(2)22-24(16-9-5-4-6-10-16)20(17)23-11-7-8-12-23/h4-12H,3,13-14H2,1-2H3,(H,21,25)
InChIKeyGHXOHKSXHWTUSN-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.54
Rot. Bonds7

About ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate

ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate (PubChem CID 46261291) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate
PubChem CID46261291
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Nameethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1c(C)nn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C20H22N4O3/c1-3-27-19(26)13-18(25)21-14-17-15(2)22-24(16-9-5-4-6-10-16)20(17)23-11-7-8-12-23/h4-12H,3,13-14H2,1-2H3,(H,21,25)
InChIKeyGHXOHKSXHWTUSN-UHFFFAOYSA-N
XLogP2.54
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea
CID 22580593
1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 22580594
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
ethyl 4-[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164650
1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92752236
[2-oxo-2-(propylamino)ethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629414
N-benzyl-3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892655
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-oxo-4-phenylbutanamide
CID 134013965
N-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]pentanamide
CID 110717337
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-phenoxybutanamide
CID 46653199
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-fluorophenoxy)propanamide
CID 134013923
ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
CID 46613025

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate (CID 46261291) is ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate is CCOC(=O)CC(=O)NCc1c(C)nn(-c2ccccc2)c1-n1cccc1.
What is the InChIKey of ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate?
The InChIKey is GHXOHKSXHWTUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-3-27-19(26)13-18(25)21-14-17-15(2)22-24(16-9-5-4-6-10-16)20(17)23-11-7-8-12-23/h4-12H,3,13-14H2,1-2H3,(H,21,25).
What are the key properties of ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate?
ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate has a molecular weight of 366.42 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate is sourced from PubChem (CID 46261291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).