N-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C23H26N4O2S — CID 110229523

IUPACN-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccn(C)n2)C1
InChIInChI=1S/C23H26N4O2S/c1-3-24-22(29)23(10-12-27(16-23)21(28)19-9-11-26(2)25-19)15-17-6-4-7-18(14-17)20-8-5-13-30-20/h4-9,11,13-14H,3,10,12,15-16H2,1-2H3,(H,24,29)
InChIKeyPIZQBDIOGUTQRP-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.36
Rot. Bonds6

About N-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

N-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110229523) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID110229523
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccn(C)n2)C1
InChIInChI=1S/C23H26N4O2S/c1-3-24-22(29)23(10-12-27(16-23)21(28)19-9-11-26(2)25-19)15-17-6-4-7-18(14-17)20-8-5-13-30-20/h4-9,11,13-14H,3,10,12,15-16H2,1-2H3,(H,24,29)
InChIKeyPIZQBDIOGUTQRP-UHFFFAOYSA-N
XLogP3.36
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-1-(1H-pyrazole-5-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229522
(3R)-N-ethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 136735194
N-ethyl-1-(1-ethylpyrazole-3-carbonyl)-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110243404
1-(cyclobutanecarbonyl)-N-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231239
(3R)-N-ethyl-1-[(2R)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592218
(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
CID 92592501
(3R)-N,N-diethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92590867
1-benzoyl-N-ethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 155982857
N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 110229783
N-ethyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxamide
CID 110229697
(3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592173
(3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592375

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 110229523) is N-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccn(C)n2)C1.
What is the InChIKey of N-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is PIZQBDIOGUTQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-3-24-22(29)23(10-12-27(16-23)21(28)19-9-11-26(2)25-19)15-17-6-4-7-18(14-17)20-8-5-13-30-20/h4-9,11,13-14H,3,10,12,15-16H2,1-2H3,(H,24,29).
What are the key properties of N-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
N-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110229523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).