N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide

C21H23FN4OS — CID 56531405

IUPACN-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide
SMILESCC(C)(C)c1cc(NC(=O)CCSc2ccccc2F)n(-c2ccccn2)n1
InChIInChI=1S/C21H23FN4OS/c1-21(2,3)17-14-19(26(25-17)18-10-6-7-12-23-18)24-20(27)11-13-28-16-9-5-4-8-15(16)22/h4-10,12,14H,11,13H2,1-3H3,(H,24,27)
InChIKeyNULQVXGQKFETKB-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.82
Rot. Bonds6

About N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide

N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide (PubChem CID 56531405) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide
PubChem CID56531405
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC NameN-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide
SMILESCC(C)(C)c1cc(NC(=O)CCSc2ccccc2F)n(-c2ccccn2)n1
InChIInChI=1S/C21H23FN4OS/c1-21(2,3)17-14-19(26(25-17)18-10-6-7-12-23-18)24-20(27)11-13-28-16-9-5-4-8-15(16)22/h4-10,12,14H,11,13H2,1-3H3,(H,24,27)
InChIKeyNULQVXGQKFETKB-UHFFFAOYSA-N
XLogP4.82
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)amino]-4-oxobutyl]benzamide
CID 56531701
3-(5-tert-butyl-1,3-oxazol-2-yl)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)propanamide
CID 99787256
2-(4-bromo-2-fluorophenoxy)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)acetamide
CID 56531553
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 56550822
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-ethoxyphenyl)propanamide
CID 56550449
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(1H-indol-3-yl)propanamide
CID 56531767
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 56550857
(2S)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-ethoxypropanamide
CID 52910343
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 56531740
4-[(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)carbamoylamino]butanoic acid
CID 122089728
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 56550345
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-oxocinnolin-1-yl)acetamide
CID 56531397

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide (CID 56531405) is N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide is CC(C)(C)c1cc(NC(=O)CCSc2ccccc2F)n(-c2ccccn2)n1.
What is the InChIKey of N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide?
The InChIKey is NULQVXGQKFETKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-21(2,3)17-14-19(26(25-17)18-10-6-7-12-23-18)24-20(27)11-13-28-16-9-5-4-8-15(16)22/h4-10,12,14H,11,13H2,1-3H3,(H,24,27).
What are the key properties of N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide?
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide has a molecular weight of 398.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 56531405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).