N-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide

C16H20ClF3N4O3S — CID 162594888

IUPACN-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
SMILESCN(C(=O)CCS(=O)CCCC(F)(F)F)c1cn(C2=CN(O)CC=C2)nc1Cl
InChIInChI=1S/C16H20ClF3N4O3S/c1-22(14(25)5-9-28(27)8-3-6-16(18,19)20)13-11-24(21-15(13)17)12-4-2-7-23(26)10-12/h2,4,10-11,26H,3,5-9H2,1H3
InChIKeyTXWRZDSWRZKGAE-UHFFFAOYSA-N
MW440.88 g/mol
LogP3.04
Rot. Bonds8

About N-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide

N-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide (PubChem CID 162594888) has the molecular formula C16H20ClF3N4O3S and a molecular weight of 440.88 g/mol. Its IUPAC name is N-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
PubChem CID162594888
Molecular FormulaC16H20ClF3N4O3S
Molecular Weight440.88 g/mol
Exact Mass440.09
IUPAC NameN-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
SMILESCN(C(=O)CCS(=O)CCCC(F)(F)F)c1cn(C2=CN(O)CC=C2)nc1Cl
InChIInChI=1S/C16H20ClF3N4O3S/c1-22(14(25)5-9-28(27)8-3-6-16(18,19)20)13-11-24(21-15(13)17)12-4-2-7-23(26)10-12/h2,4,10-11,26H,3,5-9H2,1H3
InChIKeyTXWRZDSWRZKGAE-UHFFFAOYSA-N
XLogP3.04
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
The IUPAC name of N-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide (CID 162594888) is N-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide.
What is the SMILES notation for N-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
The canonical SMILES for N-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide is CN(C(=O)CCS(=O)CCCC(F)(F)F)c1cn(C2=CN(O)CC=C2)nc1Cl.
What is the InChIKey of N-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
The InChIKey is TXWRZDSWRZKGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N4O3S/c1-22(14(25)5-9-28(27)8-3-6-16(18,19)20)13-11-24(21-15(13)17)12-4-2-7-23(26)10-12/h2,4,10-11,26H,3,5-9H2,1H3.
What are the key properties of N-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
N-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide has a molecular weight of 440.88 g/mol, XLogP of 3.04, 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-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide is sourced from PubChem (CID 162594888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).