N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide

C21H22FN3OS — CID 18288048

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
SMILESO=C(CCc1cnn(-c2ccccc2)c1)NCCSCc1ccccc1F
InChIInChI=1S/C21H22FN3OS/c22-20-9-5-4-6-18(20)16-27-13-12-23-21(26)11-10-17-14-24-25(15-17)19-7-2-1-3-8-19/h1-9,14-15H,10-13,16H2,(H,23,26)
InChIKeyVSTNJDNIPUBORT-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.99
Rot. Bonds9

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide (PubChem CID 18288048) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
PubChem CID18288048
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
SMILESO=C(CCc1cnn(-c2ccccc2)c1)NCCSCc1ccccc1F
InChIInChI=1S/C21H22FN3OS/c22-20-9-5-4-6-18(20)16-27-13-12-23-21(26)11-10-17-14-24-25(15-17)19-7-2-1-3-8-19/h1-9,14-15H,10-13,16H2,(H,23,26)
InChIKeyVSTNJDNIPUBORT-UHFFFAOYSA-N
XLogP3.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242498
N-[3-(methylamino)propyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
CID 119430045
N-[2-(1-phenylpyrazol-4-yl)ethyl]-3-thiophen-3-ylpropanamide
CID 134000730
N-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
CID 119619446
N-[2-(cyclohexen-1-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 29261722
N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 46602126
1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]pyrazole-4-carboxamide
CID 9365827
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46673381
N-[2-(1H-indol-3-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 24512620
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-phenylfuran-2-yl)propanamide
CID 18269193
3-(1,3-benzothiazol-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 8743818
2,4-difluoro-N-[4-oxo-4-[2-(1-phenylpyrazol-4-yl)ethylamino]butyl]benzamide
CID 134000738

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide (CID 18288048) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide is O=C(CCc1cnn(-c2ccccc2)c1)NCCSCc1ccccc1F.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide?
The InChIKey is VSTNJDNIPUBORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c22-20-9-5-4-6-18(20)16-27-13-12-23-21(26)11-10-17-14-24-25(15-17)19-7-2-1-3-8-19/h1-9,14-15H,10-13,16H2,(H,23,26).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide has a molecular weight of 383.49 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 18288048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).