N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C22H21ClN4O2S — CID 43049846

IUPACN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2CC(C(=O)Nc3ccnn3Cc3ccccc3Cl)CC2=O)cc1
InChIInChI=1S/C22H21ClN4O2S/c1-30-18-8-6-17(7-9-18)26-13-16(12-21(26)28)22(29)25-20-10-11-24-27(20)14-15-4-2-3-5-19(15)23/h2-11,16H,12-14H2,1H3,(H,25,29)
InChIKeyWVQFBZRFFBTKJJ-UHFFFAOYSA-N
MW440.96 g/mol
LogP4.30
Rot. Bonds6

About N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 43049846) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID43049846
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC NameN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2CC(C(=O)Nc3ccnn3Cc3ccccc3Cl)CC2=O)cc1
InChIInChI=1S/C22H21ClN4O2S/c1-30-18-8-6-17(7-9-18)26-13-16(12-21(26)28)22(29)25-20-10-11-24-27(20)14-15-4-2-3-5-19(15)23/h2-11,16H,12-14H2,1H3,(H,25,29)
InChIKeyWVQFBZRFFBTKJJ-UHFFFAOYSA-N
XLogP4.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46547114
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclobutanecarboxamide
CID 17406614
1-(4-methylsulfanylphenyl)-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 42944485
N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 24525289
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 18193306
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056
N-(2-butylpyrazol-3-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55674367
N-(3-chlorophenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544347
N-(2,5-dichlorophenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43049525
N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43053914
N-(2,6-dimethylphenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46634969
(3R)-1-(2-ethylphenyl)-5-oxo-N-[2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 52509395

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 43049846) is N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1ccc(N2CC(C(=O)Nc3ccnn3Cc3ccccc3Cl)CC2=O)cc1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WVQFBZRFFBTKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-30-18-8-6-17(7-9-18)26-13-16(12-21(26)28)22(29)25-20-10-11-24-27(20)14-15-4-2-3-5-19(15)23/h2-11,16H,12-14H2,1H3,(H,25,29).
What are the key properties of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 440.96 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 43049846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).