N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide

C18H21ClF3N5O2S — CID 123852373

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide
SMILESCCN(C(=O)/C(CS(=O)CCCC(F)(F)F)=N/C)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C18H21ClF3N5O2S/c1-3-26(15-11-27(25-16(15)19)13-6-4-8-24-10-13)17(28)14(23-2)12-30(29)9-5-7-18(20,21)22/h4,6,8,10-11H,3,5,7,9,12H2,1-2H3/b23-14+
InChIKeyWDEGBCYNMYIUAS-OEAKJJBVSA-N
MW463.91 g/mol
LogP3.44
Rot. Bonds9

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide (PubChem CID 123852373) has the molecular formula C18H21ClF3N5O2S and a molecular weight of 463.91 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide
PubChem CID123852373
Molecular FormulaC18H21ClF3N5O2S
Molecular Weight463.91 g/mol
Exact Mass463.11
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide
SMILESCCN(C(=O)/C(CS(=O)CCCC(F)(F)F)=N/C)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C18H21ClF3N5O2S/c1-3-26(15-11-27(25-16(15)19)13-6-4-8-24-10-13)17(28)14(23-2)12-30(29)9-5-7-18(20,21)22/h4,6,8,10-11H,3,5,7,9,12H2,1-2H3/b23-14+
InChIKeyWDEGBCYNMYIUAS-OEAKJJBVSA-N
XLogP3.44
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide (CID 123852373) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide is CCN(C(=O)/C(CS(=O)CCCC(F)(F)F)=N/C)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
The InChIKey is WDEGBCYNMYIUAS-OEAKJJBVSA-N. The full InChI is InChI=1S/C18H21ClF3N5O2S/c1-3-26(15-11-27(25-16(15)19)13-6-4-8-24-10-13)17(28)14(23-2)12-30(29)9-5-7-18(20,21)22/h4,6,8,10-11H,3,5,7,9,12H2,1-2H3/b23-14+.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide has a molecular weight of 463.91 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 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-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide is sourced from PubChem (CID 123852373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).