2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide

C12H12FN3OS — CID 107027466

IUPAC2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide
SMILESCn1cc(CNC(=O)c2cc(S)ccc2F)cn1
InChIInChI=1S/C12H12FN3OS/c1-16-7-8(6-15-16)5-14-12(17)10-4-9(18)2-3-11(10)13/h2-4,6-7,18H,5H2,1H3,(H,14,17)
InChIKeyTWYMGRUBUHEXLM-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.78
Rot. Bonds3

About 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide

2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide (PubChem CID 107027466) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide
PubChem CID107027466
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide
SMILESCn1cc(CNC(=O)c2cc(S)ccc2F)cn1
InChIInChI=1S/C12H12FN3OS/c1-16-7-8(6-15-16)5-14-12(17)10-4-9(18)2-3-11(10)13/h2-4,6-7,18H,5H2,1H3,(H,14,17)
InChIKeyTWYMGRUBUHEXLM-UHFFFAOYSA-N
XLogP1.78
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide
CID 107027465
N-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide
CID 107037277
2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47364485
5-chloro-2-hydrazinyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 55051270
2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide
CID 107032871
2-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-sulfanylbenzamide
CID 107029142
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide
CID 107028818
2-hydroxy-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375361
N-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanylbenzamide
CID 110483761
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide
CID 19292310
5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 103296226
2-(4-chlorobenzoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292438

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide?
The IUPAC name of 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide (CID 107027466) is 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide is Cn1cc(CNC(=O)c2cc(S)ccc2F)cn1.
What is the InChIKey of 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide?
The InChIKey is TWYMGRUBUHEXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-16-7-8(6-15-16)5-14-12(17)10-4-9(18)2-3-11(10)13/h2-4,6-7,18H,5H2,1H3,(H,14,17).
What are the key properties of 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide?
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide has a molecular weight of 265.31 g/mol, XLogP of 1.78, 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-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide is sourced from PubChem (CID 107027466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).