N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

C17H18N4OS — CID 4063705

IUPACN-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCNC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C17H18N4OS/c1-18-16(22)13-23-12-14-11-19-21(15-7-3-2-4-8-15)17(14)20-9-5-6-10-20/h2-11H,12-13H2,1H3,(H,18,22)
InChIKeyKBXYDSSGIKLLFE-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.64
Rot. Bonds6

About N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide

N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 4063705) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID4063705
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC NameN-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCNC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C17H18N4OS/c1-18-16(22)13-23-12-14-11-19-21(15-7-3-2-4-8-15)17(14)20-9-5-6-10-20/h2-11H,12-13H2,1H3,(H,18,22)
InChIKeyKBXYDSSGIKLLFE-UHFFFAOYSA-N
XLogP2.64
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)-N-(thien-2-ylmethyl)acetamide
CID 3237996
N-(2-cyclohex-1-en-1-ylethyl)-1-{[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
CID 3242249
2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide
CID 2816029
N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2816031
2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3239021
N-(2-morpholin-4-ylethyl)-2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)acetamide
CID 3240440
({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)acetic acid
CID 3244520
1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 3410204
N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 4063703
1-(4-Benzylpiperazin-1-YL)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)ethan-1-one
CID 9550766
N-(2,4-Dimethylphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16011448
N-(2,6-Dimethylphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16016745

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 4063705) is N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is CNC(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1.
What is the InChIKey of N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is KBXYDSSGIKLLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-18-16(22)13-23-12-14-11-19-21(15-7-3-2-4-8-15)17(14)20-9-5-6-10-20/h2-11H,12-13H2,1H3,(H,18,22).
What are the key properties of N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 326.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 4063705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).