2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide

C13H14FN3OS — CID 107028830

IUPAC2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide
SMILESCC(C)n1cc(NC(=O)c2cc(S)ccc2F)cn1
InChIInChI=1S/C13H14FN3OS/c1-8(2)17-7-9(6-15-17)16-13(18)11-5-10(19)3-4-12(11)14/h3-8,19H,1-2H3,(H,16,18)
InChIKeyJXBXKFYJFXNNON-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.14
Rot. Bonds3

About 2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide

2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide (PubChem CID 107028830) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide
PubChem CID107028830
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide
SMILESCC(C)n1cc(NC(=O)c2cc(S)ccc2F)cn1
InChIInChI=1S/C13H14FN3OS/c1-8(2)17-7-9(6-15-17)16-13(18)11-5-10(19)3-4-12(11)14/h3-8,19H,1-2H3,(H,16,18)
InChIKeyJXBXKFYJFXNNON-UHFFFAOYSA-N
XLogP3.14
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide?
The IUPAC name of 2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide (CID 107028830) is 2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide?
The canonical SMILES for 2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide is CC(C)n1cc(NC(=O)c2cc(S)ccc2F)cn1.
What is the InChIKey of 2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide?
The InChIKey is JXBXKFYJFXNNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-8(2)17-7-9(6-15-17)16-13(18)11-5-10(19)3-4-12(11)14/h3-8,19H,1-2H3,(H,16,18).
What are the key properties of 2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide?
2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide has a molecular weight of 279.34 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1-propan-2-ylpyrazol-4-yl)-5-sulfanylbenzamide is sourced from PubChem (CID 107028830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).