4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide

C12H12FN3OS — CID 107027465

IUPAC4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide
SMILESCn1cc(CNC(=O)c2ccc(F)c(S)c2)cn1
InChIInChI=1S/C12H12FN3OS/c1-16-7-8(6-15-16)5-14-12(17)9-2-3-10(13)11(18)4-9/h2-4,6-7,18H,5H2,1H3,(H,14,17)
InChIKeyLJFNFOYGPYLEJO-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.78
Rot. Bonds3

About 4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide

4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide (PubChem CID 107027465) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide
PubChem CID107027465
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide
SMILESCn1cc(CNC(=O)c2ccc(F)c(S)c2)cn1
InChIInChI=1S/C12H12FN3OS/c1-16-7-8(6-15-16)5-14-12(17)9-2-3-10(13)11(18)4-9/h2-4,6-7,18H,5H2,1H3,(H,14,17)
InChIKeyLJFNFOYGPYLEJO-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'}

Analyze 4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide
CID 107027466
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
3-hydroxy-4-iodo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 113434699
N-[(3-chloro-4-fluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide
CID 107028470
N-[(1-methylpyrazol-4-yl)methyl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide
CID 19292392
N-[(1-methylpyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 35523459
3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292435
4-(dimethylamino)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375355
3-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carboxamide
CID 110469163
4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole
CID 175038970
4-cyano-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61343888
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide
CID 107027919

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide?
The IUPAC name of 4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide (CID 107027465) is 4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide.
What is the SMILES notation for 4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide?
The canonical SMILES for 4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide is Cn1cc(CNC(=O)c2ccc(F)c(S)c2)cn1.
What is the InChIKey of 4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide?
The InChIKey is LJFNFOYGPYLEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-16-7-8(6-15-16)5-14-12(17)9-2-3-10(13)11(18)4-9/h2-4,6-7,18H,5H2,1H3,(H,14,17).
What are the key properties of 4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide?
4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-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 4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide is sourced from PubChem (CID 107027465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).