N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-N-ethylpropanamide

C15H15Cl2F3N4OS — CID 86700643

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-N-ethylpropanamide
SMILESCCN(C(=O)CCSC(Cl)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C15H15Cl2F3N4OS/c1-2-23(12(25)5-7-26-14(17)15(18,19)20)11-9-24(22-13(11)16)10-4-3-6-21-8-10/h3-4,6,8-9,14H,2,5,7H2,1H3
InChIKeyTVGSMMKNMGGYFF-UHFFFAOYSA-N
MW427.28 g/mol
LogP4.52
Rot. Bonds7

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-N-ethylpropanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-N-ethylpropanamide (PubChem CID 86700643) has the molecular formula C15H15Cl2F3N4OS and a molecular weight of 427.28 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-N-ethylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-N-ethylpropanamide
PubChem CID86700643
Molecular FormulaC15H15Cl2F3N4OS
Molecular Weight427.28 g/mol
Exact Mass426.03
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-N-ethylpropanamide
SMILESCCN(C(=O)CCSC(Cl)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C15H15Cl2F3N4OS/c1-2-23(12(25)5-7-26-14(17)15(18,19)20)11-9-24(22-13(11)16)10-4-3-6-21-8-10/h3-4,6,8-9,14H,2,5,7H2,1H3
InChIKeyTVGSMMKNMGGYFF-UHFFFAOYSA-N
XLogP4.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-N-ethylpropanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-N-ethylpropanamide (CID 86700643) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-N-ethylpropanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-N-ethylpropanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-N-ethylpropanamide is CCN(C(=O)CCSC(Cl)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-N-ethylpropanamide?
The InChIKey is TVGSMMKNMGGYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2F3N4OS/c1-2-23(12(25)5-7-26-14(17)15(18,19)20)11-9-24(22-13(11)16)10-4-3-6-21-8-10/h3-4,6,8-9,14H,2,5,7H2,1H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-N-ethylpropanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-N-ethylpropanamide has a molecular weight of 427.28 g/mol, XLogP of 4.52, 7 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-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-N-ethylpropanamide is sourced from PubChem (CID 86700643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).