N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide

C16H14ClF3N4OS — CID 86682244

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide
SMILESC#CCN(C(=O)CC(SC)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C16H14ClF3N4OS/c1-3-7-23(14(25)8-13(26-2)16(18,19)20)12-10-24(22-15(12)17)11-5-4-6-21-9-11/h1,4-6,9-10,13H,7-8H2,2H3
InChIKeyXNVGXGZOSDGDPG-UHFFFAOYSA-N
MW402.83 g/mol
LogP3.57
Rot. Bonds6

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide (PubChem CID 86682244) has the molecular formula C16H14ClF3N4OS and a molecular weight of 402.83 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide
PubChem CID86682244
Molecular FormulaC16H14ClF3N4OS
Molecular Weight402.83 g/mol
Exact Mass402.05
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide
SMILESC#CCN(C(=O)CC(SC)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C16H14ClF3N4OS/c1-3-7-23(14(25)8-13(26-2)16(18,19)20)12-10-24(22-15(12)17)11-5-4-6-21-9-11/h1,4-6,9-10,13H,7-8H2,2H3
InChIKeyXNVGXGZOSDGDPG-UHFFFAOYSA-N
XLogP3.57
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide (CID 86682244) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide is C#CCN(C(=O)CC(SC)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide?
The InChIKey is XNVGXGZOSDGDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4OS/c1-3-7-23(14(25)8-13(26-2)16(18,19)20)12-10-24(22-15(12)17)11-5-4-6-21-9-11/h1,4-6,9-10,13H,7-8H2,2H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide has a molecular weight of 402.83 g/mol, XLogP of 3.57, 6 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)-4,4,4-trifluoro-3-methylsulfanyl-N-prop-2-ynylbutanamide is sourced from PubChem (CID 86682244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).