N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide

C14H14ClF3N4OS — CID 86700584

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESO=C(CCSCCC(F)(F)F)Nc1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C14H14ClF3N4OS/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/h1-2,5,8-9H,3-4,6-7H2,(H,20,23)
InChIKeyBUXQQYVJUPOTAB-UHFFFAOYSA-N
MW378.81 g/mol
LogP3.93
Rot. Bonds7

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 86700584) has the molecular formula C14H14ClF3N4OS and a molecular weight of 378.81 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
PubChem CID86700584
Molecular FormulaC14H14ClF3N4OS
Molecular Weight378.81 g/mol
Exact Mass378.05
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESO=C(CCSCCC(F)(F)F)Nc1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C14H14ClF3N4OS/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/h1-2,5,8-9H,3-4,6-7H2,(H,20,23)
InChIKeyBUXQQYVJUPOTAB-UHFFFAOYSA-N
XLogP3.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.93
H-Bond Donors ≤ 51
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-(3,3,3-trifluoropropylsulfanyl)propanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide (CID 86700584) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide is O=C(CCSCCC(F)(F)F)Nc1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The InChIKey is BUXQQYVJUPOTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4OS/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/h1-2,5,8-9H,3-4,6-7H2,(H,20,23).
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 378.81 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 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-(3,3,3-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 86700584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).