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

C17H19ClF3N5O2S — CID 86700585

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(ethylcarbamoyl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESCCNC(=O)N(C(=O)CCSCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H19ClF3N5O2S/c1-2-23-16(28)26(14(27)5-8-29-9-6-17(19,20)21)13-11-25(24-15(13)18)12-4-3-7-22-10-12/h3-4,7,10-11H,2,5-6,8-9H2,1H3,(H,23,28)
InChIKeyDRPRUZBSBWWENX-UHFFFAOYSA-N
MW449.89 g/mol
LogP4.06
Rot. Bonds8

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

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(ethylcarbamoyl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 86700585) has the molecular formula C17H19ClF3N5O2S and a molecular weight of 449.89 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(ethylcarbamoyl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(ethylcarbamoyl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
PubChem CID86700585
Molecular FormulaC17H19ClF3N5O2S
Molecular Weight449.89 g/mol
Exact Mass449.09
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(ethylcarbamoyl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESCCNC(=O)N(C(=O)CCSCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H19ClF3N5O2S/c1-2-23-16(28)26(14(27)5-8-29-9-6-17(19,20)21)13-11-25(24-15(13)18)12-4-3-7-22-10-12/h3-4,7,10-11H,2,5-6,8-9H2,1H3,(H,23,28)
InChIKeyDRPRUZBSBWWENX-UHFFFAOYSA-N
XLogP4.06
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(ethylcarbamoyl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(ethylcarbamoyl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide (CID 86700585) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(ethylcarbamoyl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(ethylcarbamoyl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(ethylcarbamoyl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide is CCNC(=O)N(C(=O)CCSCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(ethylcarbamoyl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The InChIKey is DRPRUZBSBWWENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5O2S/c1-2-23-16(28)26(14(27)5-8-29-9-6-17(19,20)21)13-11-25(24-15(13)18)12-4-3-7-22-10-12/h3-4,7,10-11H,2,5-6,8-9H2,1H3,(H,23,28).
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(ethylcarbamoyl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(ethylcarbamoyl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 449.89 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(ethylcarbamoyl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 86700585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).