ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate

C26H31N5O4 — CID 108769179

IUPACethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3cccc(C)c3n2)c1NC(=O)C1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C26H31N5O4/c1-7-35-25(34)19-13-27-31(20-11-16(3)18-10-8-9-15(2)22(18)28-20)23(19)29-24(33)17-12-21(32)30(14-17)26(4,5)6/h8-11,13,17H,7,12,14H2,1-6H3,(H,29,33)
InChIKeyCVYQWTJPWNCKHH-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.80
Rot. Bonds5

About ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate

ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate (PubChem CID 108769179) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
PubChem CID108769179
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Nameethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3cccc(C)c3n2)c1NC(=O)C1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C26H31N5O4/c1-7-35-25(34)19-13-27-31(20-11-16(3)18-10-8-9-15(2)22(18)28-20)23(19)29-24(33)17-12-21(32)30(14-17)26(4,5)6/h8-11,13,17H,7,12,14H2,1-6H3,(H,29,33)
InChIKeyCVYQWTJPWNCKHH-UHFFFAOYSA-N
XLogP3.80
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108769140
ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761568
ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769166
ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747056
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(2-naphthalen-1-ylacetyl)amino]pyrazole-4-carboxylate
CID 108747051
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]pyrazole-4-carboxylate
CID 108798001
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate
CID 108747026
ethyl 5-(methoxycarbonylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747535
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]pyrazole-4-carboxylate
CID 108801056
ethyl 5-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761429
ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747141
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate
CID 108779006

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate (CID 108769179) is ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)c3cccc(C)c3n2)c1NC(=O)C1CC(=O)N(C(C)(C)C)C1.
What is the InChIKey of ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate?
The InChIKey is CVYQWTJPWNCKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-7-35-25(34)19-13-27-31(20-11-16(3)18-10-8-9-15(2)22(18)28-20)23(19)29-24(33)17-12-21(32)30(14-17)26(4,5)6/h8-11,13,17H,7,12,14H2,1-6H3,(H,29,33).
What are the key properties of ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate?
ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate has a molecular weight of 477.57 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 108769179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).