(2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide

C18H22F3N5O3S — CID 118027545

IUPAC(2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide
SMILESCCN(C(=O)/C(CS(=O)CCC(F)(F)F)=N\OC)c1cn(-c2cccnc2)nc1C
InChIInChI=1S/C18H22F3N5O3S/c1-4-25(16-11-26(23-13(16)2)14-6-5-8-22-10-14)17(27)15(24-29-3)12-30(28)9-7-18(19,20)21/h5-6,8,10-11H,4,7,9,12H2,1-3H3/b24-15-
InChIKeyDSLWRHYFJVCSQS-IWIPYMOSSA-N
MW445.47 g/mol
LogP2.63
Rot. Bonds9

About (2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide

(2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide (PubChem CID 118027545) has the molecular formula C18H22F3N5O3S and a molecular weight of 445.47 g/mol. Its IUPAC name is (2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide.

Molecular Properties

Compound Name(2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide
PubChem CID118027545
Molecular FormulaC18H22F3N5O3S
Molecular Weight445.47 g/mol
Exact Mass445.14
IUPAC Name(2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide
SMILESCCN(C(=O)/C(CS(=O)CCC(F)(F)F)=N\OC)c1cn(-c2cccnc2)nc1C
InChIInChI=1S/C18H22F3N5O3S/c1-4-25(16-11-26(23-13(16)2)14-6-5-8-22-10-14)17(27)15(24-29-3)12-30(28)9-7-18(19,20)21/h5-6,8,10-11H,4,7,9,12H2,1-3H3/b24-15-
InChIKeyDSLWRHYFJVCSQS-IWIPYMOSSA-N
XLogP2.63
TPSA89.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 123651903
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide
CID 123852373
(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 118027536
N-ethyl-4,4,4-trifluoro-3-hydroxy-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(trifluoromethyl)butanamide
CID 86664687
1-ethyl-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-propylurea
CID 69260543
[(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate
CID 118027592
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 123198411
1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol
CID 146840188
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-ethyl-3-sulfanylpropanamide
CID 118021798
N-ethyl-2-methyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfinyl)propanamide
CID 118022468
tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate
CID 71519697
3-(2,2-difluoroethylamino)-N-ethyl-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)propanamide
CID 118945684

Frequently Asked Questions

What is the IUPAC name of (2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide?
The IUPAC name of (2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide (CID 118027545) is (2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide.
What is the SMILES notation for (2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide?
The canonical SMILES for (2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide is CCN(C(=O)/C(CS(=O)CCC(F)(F)F)=N\OC)c1cn(-c2cccnc2)nc1C.
What is the InChIKey of (2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide?
The InChIKey is DSLWRHYFJVCSQS-IWIPYMOSSA-N. The full InChI is InChI=1S/C18H22F3N5O3S/c1-4-25(16-11-26(23-13(16)2)14-6-5-8-22-10-14)17(27)15(24-29-3)12-30(28)9-7-18(19,20)21/h5-6,8,10-11H,4,7,9,12H2,1-3H3/b24-15-.
What are the key properties of (2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide?
(2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide has a molecular weight of 445.47 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide is sourced from PubChem (CID 118027545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).