S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane

C30H31Cl2F6IN8O3S2 — CID 157284688

IUPACS-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane
SMILESCC(=O)SCCC(=O)Nc1cn(-c2cccnc2)nc1Cl.FC(F)(F)CCI.O=C(CCSCCC(F)(F)F)Nc1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C14H14ClF3N4OS.C13H13ClN4O2S.C3H4F3I/c15-13-11(9-22(21-13)10-2-1-5-19-8-10)20-12(23)3-6-24-7-4-14(16,17)18;1-9(19)21-6-4-12(20)16-11-8-18(17-13(11)14)10-3-2-5-15-7-10;4-3(5,6)1-2-7/h1-2,5,8-9H,3-4,6-7H2,(H,20,23);2-3,5,7-8H,4,6H2,1H3,(H,16,20);1-2H2
InChIKeyBABUWJOTUPFJJR-UHFFFAOYSA-N
MW927.56 g/mol
LogP8.84
Rot. Bonds13

About S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane

S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane (PubChem CID 157284688) has the molecular formula C30H31Cl2F6IN8O3S2 and a molecular weight of 927.56 g/mol. Its IUPAC name is S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane.

Molecular Properties

Compound NameS-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane
PubChem CID157284688
Molecular FormulaC30H31Cl2F6IN8O3S2
Molecular Weight927.56 g/mol
Exact Mass926.03
IUPAC NameS-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane
SMILESCC(=O)SCCC(=O)Nc1cn(-c2cccnc2)nc1Cl.FC(F)(F)CCI.O=C(CCSCCC(F)(F)F)Nc1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C14H14ClF3N4OS.C13H13ClN4O2S.C3H4F3I/c15-13-11(9-22(21-13)10-2-1-5-19-8-10)20-12(23)3-6-24-7-4-14(16,17)18;1-9(19)21-6-4-12(20)16-11-8-18(17-13(11)14)10-3-2-5-15-7-10;4-3(5,6)1-2-7/h1-2,5,8-9H,3-4,6-7H2,(H,20,23);2-3,5,7-8H,4,6H2,1H3,(H,16,20);1-2H2
InChIKeyBABUWJOTUPFJJR-UHFFFAOYSA-N
XLogP8.84
TPSA136.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.56
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane with MolForge

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Related Compounds

N-(3-chloro-1-(pyridin-3-yl)-1H-pyrazol-4-yl)-3-((3,3,3-trifluoropropyl)thio)propanamide
CID 86700584
Tyclopyrazoflor
CID 86700627
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-(2,2,2-trifluoroethylsulfanyl)propanamide
CID 86700572
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide
CID 86700574
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(ethylcarbamoyl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 86700585
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoro-2-methylpropyl)sulfanylpropanamide
CID 86700612
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide
CID 86700613
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylpropanamide
CID 86700615
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide
CID 86700653
S-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate
CID 86700933
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluoropropylsulfanyl)-N-ethylpropanamide
CID 89871653
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorocyclobutyl)sulfanyl-N-ethylpropanamide
CID 89871674

Frequently Asked Questions

What is the IUPAC name of S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane?
The IUPAC name of S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane (CID 157284688) is S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane.
What is the SMILES notation for S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane?
The canonical SMILES for S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane is CC(=O)SCCC(=O)Nc1cn(-c2cccnc2)nc1Cl.FC(F)(F)CCI.O=C(CCSCCC(F)(F)F)Nc1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane?
The InChIKey is BABUWJOTUPFJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4OS.C13H13ClN4O2S.C3H4F3I/c15-13-11(9-22(21-13)10-2-1-5-19-8-10)20-12(23)3-6-24-7-4-14(16,17)18;1-9(19)21-6-4-12(20)16-11-8-18(17-13(11)14)10-3-2-5-15-7-10;4-3(5,6)1-2-7/h1-2,5,8-9H,3-4,6-7H2,(H,20,23);2-3,5,7-8H,4,6H2,1H3,(H,16,20);1-2H2.
What are the key properties of S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane?
S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane has a molecular weight of 927.56 g/mol, XLogP of 8.84, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl] ethanethioate;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide;1,1,1-trifluoro-3-iodopropane is sourced from PubChem (CID 157284688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).