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

C20H24N4OS — CID 4259934

IUPACN,N-diethyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCCN(CC)C(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C20H24N4OS/c1-3-22(4-2)19(25)16-26-15-17-14-21-24(18-10-6-5-7-11-18)20(17)23-12-8-9-13-23/h5-14H,3-4,15-16H2,1-2H3
InChIKeyWSCQGVQSZODFCB-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.76
Rot. Bonds8

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

N,N-diethyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 4259934) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is N,N-diethyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID4259934
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC NameN,N-diethyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESCCN(CC)C(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C20H24N4OS/c1-3-22(4-2)19(25)16-26-15-17-14-21-24(18-10-6-5-7-11-18)20(17)23-12-8-9-13-23/h5-14H,3-4,15-16H2,1-2H3
InChIKeyWSCQGVQSZODFCB-UHFFFAOYSA-N
XLogP3.76
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 4259934) is N,N-diethyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is CCN(CC)C(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1.
What is the InChIKey of N,N-diethyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is WSCQGVQSZODFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-3-22(4-2)19(25)16-26-15-17-14-21-24(18-10-6-5-7-11-18)20(17)23-12-8-9-13-23/h5-14H,3-4,15-16H2,1-2H3.
What are the key properties of N,N-diethyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N,N-diethyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 368.51 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 4259934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).