N-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide

C14H17FN4OS — CID 61384713

IUPACN-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide
SMILESCn1cc(SCCCC(=O)Nc2ccc(F)cc2N)cn1
InChIInChI=1S/C14H17FN4OS/c1-19-9-11(8-17-19)21-6-2-3-14(20)18-13-5-4-10(15)7-12(13)16/h4-5,7-9H,2-3,6,16H2,1H3,(H,18,20)
InChIKeyGNUHWVZLNMOKPR-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.65
Rot. Bonds6

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

N-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide (PubChem CID 61384713) has the molecular formula C14H17FN4OS and a molecular weight of 308.38 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide
PubChem CID61384713
Molecular FormulaC14H17FN4OS
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC NameN-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide
SMILESCn1cc(SCCCC(=O)Nc2ccc(F)cc2N)cn1
InChIInChI=1S/C14H17FN4OS/c1-19-9-11(8-17-19)21-6-2-3-14(20)18-13-5-4-10(15)7-12(13)16/h4-5,7-9H,2-3,6,16H2,1H3,(H,18,20)
InChIKeyGNUHWVZLNMOKPR-UHFFFAOYSA-N
XLogP2.65
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-amino-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 126583805
4-(1-methylpyrazol-4-yl)sulfanylbutanehydrazide
CID 63590297
N-(4-amino-2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide
CID 61384763
N-(2-amino-4-fluorophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 60872907
N-(2-amino-4-fluorophenyl)-4-methoxybutanamide
CID 16785231
N-(2-amino-4-fluorophenyl)-4-(3,5-dimethylpyrazol-1-yl)butanamide
CID 16786978
N-(2-amino-4-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide
CID 106922142
N-(2-amino-4-fluorophenyl)-4-(6-oxopyridazin-1-yl)butanamide
CID 62848889
N-(2-amino-4-fluorophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982231
N-(2-amino-4-fluorophenyl)-3-(5-methylpyrimidin-2-yl)sulfanylpropanamide
CID 61383083
N-(3-amino-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide
CID 61384600

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide?
The IUPAC name of N-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide (CID 61384713) is N-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide.
What is the SMILES notation for N-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide?
The canonical SMILES for N-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide is Cn1cc(SCCCC(=O)Nc2ccc(F)cc2N)cn1.
What is the InChIKey of N-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide?
The InChIKey is GNUHWVZLNMOKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4OS/c1-19-9-11(8-17-19)21-6-2-3-14(20)18-13-5-4-10(15)7-12(13)16/h4-5,7-9H,2-3,6,16H2,1H3,(H,18,20).
What are the key properties of N-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide?
N-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide has a molecular weight of 308.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide is sourced from PubChem (CID 61384713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).