N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide

C17H20ClF3N4OS — CID 86700612

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide
SMILESCCN(C(=O)CCSCC(C)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H20ClF3N4OS/c1-3-24(15(26)6-8-27-11-12(2)17(19,20)21)14-10-25(23-16(14)18)13-5-4-7-22-9-13/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3
InChIKeyCDMXOHDWVLUOQA-UHFFFAOYSA-N
MW420.89 g/mol
LogP4.60
Rot. Bonds8

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide (PubChem CID 86700612) has the molecular formula C17H20ClF3N4OS and a molecular weight of 420.89 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide
PubChem CID86700612
Molecular FormulaC17H20ClF3N4OS
Molecular Weight420.89 g/mol
Exact Mass420.10
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide
SMILESCCN(C(=O)CCSCC(C)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H20ClF3N4OS/c1-3-24(15(26)6-8-27-11-12(2)17(19,20)21)14-10-25(23-16(14)18)13-5-4-7-22-9-13/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3
InChIKeyCDMXOHDWVLUOQA-UHFFFAOYSA-N
XLogP4.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide (CID 86700612) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide is CCN(C(=O)CCSCC(C)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide?
The InChIKey is CDMXOHDWVLUOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N4OS/c1-3-24(15(26)6-8-27-11-12(2)17(19,20)21)14-10-25(23-16(14)18)13-5-4-7-22-9-13/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide has a molecular weight of 420.89 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide is sourced from PubChem (CID 86700612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).