N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C24H26N4O2S — CID 42896459

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2CC(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)CC2=O)cc1
InChIInChI=1S/C24H26N4O2S/c1-26(14-19-13-25-27(16-19)15-18-6-4-3-5-7-18)24(30)20-12-23(29)28(17-20)21-8-10-22(31-2)11-9-21/h3-11,13,16,20H,12,14-15,17H2,1-2H3
InChIKeySDRLDDAYLGFJHZ-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.66
Rot. Bonds7

About N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42896459) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42896459
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2CC(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)CC2=O)cc1
InChIInChI=1S/C24H26N4O2S/c1-26(14-19-13-25-27(16-19)15-18-6-4-3-5-7-18)24(30)20-12-23(29)28(17-20)21-8-10-22(31-2)11-9-21/h3-11,13,16,20H,12,14-15,17H2,1-2H3
InChIKeySDRLDDAYLGFJHZ-UHFFFAOYSA-N
XLogP3.66
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 45351423
(3R)-N-[(1-benzylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 39982908
N-[(1-benzylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42947066
(3R)-N-[(1-benzylpyrazol-4-yl)methyl]-N,1-dimethyl-5-oxopyrrolidine-3-carboxamide
CID 94097512
N-benzyl-1-(4-chlorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 17082168
1-(2-ethylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51266510
methyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 55547764
N-benzyl-1-(2,6-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113192236
2-methyl-2-[methyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119199896
N-[(1-benzylpyrazol-4-yl)methyl]-N-methylbicyclo[1.1.0]butane-1-carboxamide
CID 166427424
1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691484
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55543635

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 42896459) is N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1ccc(N2CC(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)CC2=O)cc1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SDRLDDAYLGFJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-26(14-19-13-25-27(16-19)15-18-6-4-3-5-7-18)24(30)20-12-23(29)28(17-20)21-8-10-22(31-2)11-9-21/h3-11,13,16,20H,12,14-15,17H2,1-2H3.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42896459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).