4-tert-butylsulfanyl-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]butanamide

C17H22FN3OS — CID 99801788

IUPAC4-tert-butylsulfanyl-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]butanamide
SMILESCC(C)(C)SCCCC(=O)Nc1cn[nH]c1-c1ccccc1F
InChIInChI=1S/C17H22FN3OS/c1-17(2,3)23-10-6-9-15(22)20-14-11-19-21-16(14)12-7-4-5-8-13(12)18/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyYZWDFJHPYKRRCF-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.47
Rot. Bonds6

About 4-tert-butylsulfanyl-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]butanamide

4-tert-butylsulfanyl-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]butanamide (PubChem CID 99801788) has the molecular formula C17H22FN3OS and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]butanamide.

Molecular Properties

Compound Name4-tert-butylsulfanyl-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]butanamide
PubChem CID99801788
Molecular FormulaC17H22FN3OS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name4-tert-butylsulfanyl-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]butanamide
SMILESCC(C)(C)SCCCC(=O)Nc1cn[nH]c1-c1ccccc1F
InChIInChI=1S/C17H22FN3OS/c1-17(2,3)23-10-6-9-15(22)20-14-11-19-21-16(14)12-7-4-5-8-13(12)18/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyYZWDFJHPYKRRCF-UHFFFAOYSA-N
XLogP4.47
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.47
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

2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]acetamide
CID 166301952
cis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide
CID 100742207
N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide
CID 119036886
N-(2-amino-2-methylpropyl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 119628857
5-(2-fluorophenyl)-1H-pyrazol-4-ol
CID 105437297
5-(2-fluorophenyl)-N-[3-(methylamino)propyl]-1H-pyrazole-4-carboxamide
CID 119432488
N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-4-methoxy-1H-indole-2-carboxamide
CID 154876346
3-[2-(12-tert-butylsulfanyldodecanoylamino)phenyl]sulfanylpropanoic acid
CID 18795635
N-[5-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]-3,3-dimethylbutanamide
CID 135428590
2-(4-tert-butylsulfanylbutanoylamino)-6-methylbenzamide
CID 75388288
5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 171539156
tert-butyl N-[4-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]carbamate
CID 23080649

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]butanamide?
The IUPAC name of 4-tert-butylsulfanyl-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]butanamide (CID 99801788) is 4-tert-butylsulfanyl-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]butanamide.
What is the SMILES notation for 4-tert-butylsulfanyl-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]butanamide?
The canonical SMILES for 4-tert-butylsulfanyl-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]butanamide is CC(C)(C)SCCCC(=O)Nc1cn[nH]c1-c1ccccc1F.
What is the InChIKey of 4-tert-butylsulfanyl-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]butanamide?
The InChIKey is YZWDFJHPYKRRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3OS/c1-17(2,3)23-10-6-9-15(22)20-14-11-19-21-16(14)12-7-4-5-8-13(12)18/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of 4-tert-butylsulfanyl-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]butanamide?
4-tert-butylsulfanyl-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]butanamide has a molecular weight of 335.45 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]butanamide is sourced from PubChem (CID 99801788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).