ethyl 5-[[1-(4-butylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate

C22H28N4O4 — CID 108761566

IUPACethyl 5-[[1-(4-butylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCCCc1ccc(N2CC(C(=O)Nc3c(C(=O)OCC)cnn3C)CC2=O)cc1
InChIInChI=1S/C22H28N4O4/c1-4-6-7-15-8-10-17(11-9-15)26-14-16(12-19(26)27)21(28)24-20-18(13-23-25(20)3)22(29)30-5-2/h8-11,13,16H,4-7,12,14H2,1-3H3,(H,24,28)
InChIKeyJLORORRRVZUZDS-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.93
Rot. Bonds8

About ethyl 5-[[1-(4-butylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[1-(4-butylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 108761566) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 5-[[1-(4-butylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-(4-butylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID108761566
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Nameethyl 5-[[1-(4-butylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCCCc1ccc(N2CC(C(=O)Nc3c(C(=O)OCC)cnn3C)CC2=O)cc1
InChIInChI=1S/C22H28N4O4/c1-4-6-7-15-8-10-17(11-9-15)26-14-16(12-19(26)27)21(28)24-20-18(13-23-25(20)3)22(29)30-5-2/h8-11,13,16H,4-7,12,14H2,1-3H3,(H,24,28)
InChIKeyJLORORRRVZUZDS-UHFFFAOYSA-N
XLogP2.93
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-butylphenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide
CID 46581289
N-(4-butylphenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3107620
ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761568
ethyl 5-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108738675
ethyl 5-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 108761570
1-(4-butylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47160631
1-(4-butylphenyl)-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 23905377
ethyl 5-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556634
ethyl 2-[[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]benzoate
CID 1251465
ethyl 5-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761429
N-(4,5-dihydro-1,3-thiazol-2-yl)-5-oxo-1-(4-propylphenyl)pyrrolidine-3-carboxamide
CID 42890394
1-(4-butylphenyl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 46585953

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-(4-butylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[1-(4-butylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate (CID 108761566) is ethyl 5-[[1-(4-butylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[1-(4-butylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[1-(4-butylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate is CCCCc1ccc(N2CC(C(=O)Nc3c(C(=O)OCC)cnn3C)CC2=O)cc1.
What is the InChIKey of ethyl 5-[[1-(4-butylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is JLORORRRVZUZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-4-6-7-15-8-10-17(11-9-15)26-14-16(12-19(26)27)21(28)24-20-18(13-23-25(20)3)22(29)30-5-2/h8-11,13,16H,4-7,12,14H2,1-3H3,(H,24,28).
What are the key properties of ethyl 5-[[1-(4-butylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[1-(4-butylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-(4-butylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 108761566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).