N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide

C16H17ClF2N4OS — CID 86700653

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide
SMILESCCN(C(=O)CCSCC=C(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C16H17ClF2N4OS/c1-2-22(15(24)6-9-25-8-5-14(18)19)13-11-23(21-16(13)17)12-4-3-7-20-10-12/h3-5,7,10-11H,2,6,8-9H2,1H3
InChIKeyWMPOKEBOPNOIQY-UHFFFAOYSA-N
MW386.86 g/mol
LogP4.18
Rot. Bonds8

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide (PubChem CID 86700653) has the molecular formula C16H17ClF2N4OS and a molecular weight of 386.86 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide
PubChem CID86700653
Molecular FormulaC16H17ClF2N4OS
Molecular Weight386.86 g/mol
Exact Mass386.08
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide
SMILESCCN(C(=O)CCSCC=C(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C16H17ClF2N4OS/c1-2-22(15(24)6-9-25-8-5-14(18)19)13-11-23(21-16(13)17)12-4-3-7-20-10-12/h3-5,7,10-11H,2,6,8-9H2,1H3
InChIKeyWMPOKEBOPNOIQY-UHFFFAOYSA-N
XLogP4.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.18
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)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide (CID 86700653) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide is CCN(C(=O)CCSCC=C(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide?
The InChIKey is WMPOKEBOPNOIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N4OS/c1-2-22(15(24)6-9-25-8-5-14(18)19)13-11-23(21-16(13)17)12-4-3-7-20-10-12/h3-5,7,10-11H,2,6,8-9H2,1H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide has a molecular weight of 386.86 g/mol, XLogP of 4.18, 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)-3-(3,3-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide is sourced from PubChem (CID 86700653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).