(3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide

C21H20N4O2S — CID 99612706

IUPAC(3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(Sc2ccccc2)cc1)[C@H]1CC(=O)N(c2cn[nH]c2)C1
InChIInChI=1S/C21H20N4O2S/c26-20-10-16(14-25(20)17-12-23-24-13-17)21(27)22-11-15-6-8-19(9-7-15)28-18-4-2-1-3-5-18/h1-9,12-13,16H,10-11,14H2,(H,22,27)(H,23,24)/t16-/m0/s1
InChIKeyKUKOCBURLURFJK-INIZCTEOSA-N
MW392.48 g/mol
LogP3.23
Rot. Bonds6

About (3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide

(3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 99612706) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is (3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID99612706
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name(3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(Sc2ccccc2)cc1)[C@H]1CC(=O)N(c2cn[nH]c2)C1
InChIInChI=1S/C21H20N4O2S/c26-20-10-16(14-25(20)17-12-23-24-13-17)21(27)22-11-15-6-8-19(9-7-15)28-18-4-2-1-3-5-18/h1-9,12-13,16H,10-11,14H2,(H,22,27)(H,23,24)/t16-/m0/s1
InChIKeyKUKOCBURLURFJK-INIZCTEOSA-N
XLogP3.23
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2872612
(3R)-N-benzyl-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 754074
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
N-benzyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2964408
N-benzyl-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46585682
5-oxo-N-(3-phenyloxetan-3-yl)-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide
CID 138021768
(3R)-1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 1339975
4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136577
(3R)-N-benzyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
CID 97465084
1-(4-methoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46921260
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 55616079
(3R)-N-benzyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 124749019

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide (CID 99612706) is (3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide is O=C(NCc1ccc(Sc2ccccc2)cc1)[C@H]1CC(=O)N(c2cn[nH]c2)C1.
What is the InChIKey of (3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is KUKOCBURLURFJK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-20-10-16(14-25(20)17-12-23-24-13-17)21(27)22-11-15-6-8-19(9-7-15)28-18-4-2-1-3-5-18/h1-9,12-13,16H,10-11,14H2,(H,22,27)(H,23,24)/t16-/m0/s1.
What are the key properties of (3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide?
(3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-N-[(4-phenylsulfanylphenyl)methyl]-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 99612706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).