N-(2-tert-butylsulfanylethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

C16H20FN3OS — CID 74235548

IUPACN-(2-tert-butylsulfanylethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
SMILESCC(C)(C)SCCNC(=O)c1cn[nH]c1-c1cccc(F)c1
InChIInChI=1S/C16H20FN3OS/c1-16(2,3)22-8-7-18-15(21)13-10-19-20-14(13)11-5-4-6-12(17)9-11/h4-6,9-10H,7-8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyQVZINLOZTXTZGG-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.48
Rot. Bonds5

About N-(2-tert-butylsulfanylethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

N-(2-tert-butylsulfanylethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide (PubChem CID 74235548) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
PubChem CID74235548
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC NameN-(2-tert-butylsulfanylethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
SMILESCC(C)(C)SCCNC(=O)c1cn[nH]c1-c1cccc(F)c1
InChIInChI=1S/C16H20FN3OS/c1-16(2,3)22-8-7-18-15(21)13-10-19-20-14(13)11-5-4-6-12(17)9-11/h4-6,9-10H,7-8H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyQVZINLOZTXTZGG-UHFFFAOYSA-N
XLogP3.48
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]ethanone
CID 105455963
N-(2-amino-2-methylpropyl)-5-[3-(difluoromethoxy)phenyl]-1H-pyrazole-4-carboxamide
CID 119630747
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 70775866
5-(3-fluorophenyl)-N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
CID 95202437
5-(3-chlorophenyl)-N-(3-methylsulfinylpropyl)-1H-pyrazole-4-carboxamide
CID 75425510
N-[2-(dimethylamino)-2-oxo-1-phenylethyl]-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 70737970
3-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]propanoic acid
CID 43354670
tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate
CID 170833493
5-(3-fluorophenyl)-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-1H-pyrazole-4-carboxamide;dihydrochloride
CID 154897067
5-(3-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 71824448
4-ethyl-5-(3-fluorophenyl)-1H-pyrazole
CID 143699505
methyl 3-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]propanoate
CID 60712516

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide (CID 74235548) is N-(2-tert-butylsulfanylethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide is CC(C)(C)SCCNC(=O)c1cn[nH]c1-c1cccc(F)c1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is QVZINLOZTXTZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-16(2,3)22-8-7-18-15(21)13-10-19-20-14(13)11-5-4-6-12(17)9-11/h4-6,9-10H,7-8H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of N-(2-tert-butylsulfanylethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide?
N-(2-tert-butylsulfanylethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 74235548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).