N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide

C18H16FN3OS — CID 35277614

IUPACN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H16FN3OS/c19-15-8-6-14(7-9-15)11-22-12-16(10-20-22)21-18(23)13-24-17-4-2-1-3-5-17/h1-10,12H,11,13H2,(H,21,23)
InChIKeyIOVJCTBAWCMHME-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.80
Rot. Bonds6

About N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide

N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide (PubChem CID 35277614) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide
PubChem CID35277614
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC NameN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H16FN3OS/c19-15-8-6-14(7-9-15)11-22-12-16(10-20-22)21-18(23)13-24-17-4-2-1-3-5-17/h1-10,12H,11,13H2,(H,21,23)
InChIKeyIOVJCTBAWCMHME-UHFFFAOYSA-N
XLogP3.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide (CID 35277614) is N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)Nc1cnn(Cc2ccc(F)cc2)c1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide?
The InChIKey is IOVJCTBAWCMHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS/c19-15-8-6-14(7-9-15)11-22-12-16(10-20-22)21-18(23)13-24-17-4-2-1-3-5-17/h1-10,12H,11,13H2,(H,21,23).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide?
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide has a molecular weight of 341.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 35277614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).