2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]acetamide

C18H17FN4OS — CID 71797512

IUPAC2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]acetamide
SMILESCn1nc(CNC(=O)CSc2ccc(F)cc2)cc1-c1ccncc1
InChIInChI=1S/C18H17FN4OS/c1-23-17(13-6-8-20-9-7-13)10-15(22-23)11-21-18(24)12-25-16-4-2-14(19)3-5-16/h2-10H,11-12H2,1H3,(H,21,24)
InChIKeyVRXFZWFXRLKQGR-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.03
Rot. Bonds6

About 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]acetamide

2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]acetamide (PubChem CID 71797512) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]acetamide
PubChem CID71797512
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]acetamide
SMILESCn1nc(CNC(=O)CSc2ccc(F)cc2)cc1-c1ccncc1
InChIInChI=1S/C18H17FN4OS/c1-23-17(13-6-8-20-9-7-13)10-15(22-23)11-21-18(24)12-25-16-4-2-14(19)3-5-16/h2-10H,11-12H2,1H3,(H,21,24)
InChIKeyVRXFZWFXRLKQGR-UHFFFAOYSA-N
XLogP3.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]acetamide (CID 71797512) is 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]acetamide is Cn1nc(CNC(=O)CSc2ccc(F)cc2)cc1-c1ccncc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]acetamide?
The InChIKey is VRXFZWFXRLKQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-23-17(13-6-8-20-9-7-13)10-15(22-23)11-21-18(24)12-25-16-4-2-14(19)3-5-16/h2-10H,11-12H2,1H3,(H,21,24).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]acetamide?
2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]acetamide has a molecular weight of 356.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]acetamide is sourced from PubChem (CID 71797512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).