N-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide

C12H13FN4OS — CID 61384600

IUPACN-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide
SMILESCn1cc(SCC(=O)Nc2ccc(F)c(N)c2)cn1
InChIInChI=1S/C12H13FN4OS/c1-17-6-9(5-15-17)19-7-12(18)16-8-2-3-10(13)11(14)4-8/h2-6H,7,14H2,1H3,(H,16,18)
InChIKeySWCVRRAJAVGNQV-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.87
Rot. Bonds4

About N-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide

N-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide (PubChem CID 61384600) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide
PubChem CID61384600
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC NameN-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide
SMILESCn1cc(SCC(=O)Nc2ccc(F)c(N)c2)cn1
InChIInChI=1S/C12H13FN4OS/c1-17-6-9(5-15-17)19-7-12(18)16-8-2-3-10(13)11(14)4-8/h2-6H,7,14H2,1H3,(H,16,18)
InChIKeySWCVRRAJAVGNQV-UHFFFAOYSA-N
XLogP1.87
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide
CID 61384650
N-(3-amino-4-fluorophenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 43345163
N-(4-amino-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide
CID 61384636
N-(3-amino-4-fluorophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 60873279
N-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide
CID 61384713
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 43301917
N-(3-amino-4-methylphenyl)-2-(4-chlorophenyl)sulfanylacetamide
CID 43376968
N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 107770467
N-(3-amino-4-fluorophenyl)-3-(4-methyl-6-oxopyridazin-1-yl)propanamide
CID 106548325
2-(4-amino-3-fluorophenyl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 79130934
N-(3-amino-4-fluorophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 29034872
N-(3-amino-4-fluorophenyl)-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
CID 62492016

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide (CID 61384600) is N-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide is Cn1cc(SCC(=O)Nc2ccc(F)c(N)c2)cn1.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide?
The InChIKey is SWCVRRAJAVGNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-17-6-9(5-15-17)19-7-12(18)16-8-2-3-10(13)11(14)4-8/h2-6H,7,14H2,1H3,(H,16,18).
What are the key properties of N-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide?
N-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide has a molecular weight of 280.33 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide is sourced from PubChem (CID 61384600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).