N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methoxyimino-3-(2,2,2-trifluoroethylsulfanyl)propanamide

C16H16ClF4N5O2S — CID 123206386

IUPACN-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methoxyimino-3-(2,2,2-trifluoroethylsulfanyl)propanamide
SMILESCCN(C(=O)C(CSCC(F)(F)F)=NOC)c1cn(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C16H16ClF4N5O2S/c1-3-25(15(27)12(24-28-2)8-29-9-16(19,20)21)13-7-26(23-14(13)17)11-4-10(18)5-22-6-11/h4-7H,3,8-9H2,1-2H3
InChIKeyGOPVBINACYPPBU-UHFFFAOYSA-N
MW453.85 g/mol
LogP3.71
Rot. Bonds8

About N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methoxyimino-3-(2,2,2-trifluoroethylsulfanyl)propanamide

N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methoxyimino-3-(2,2,2-trifluoroethylsulfanyl)propanamide (PubChem CID 123206386) has the molecular formula C16H16ClF4N5O2S and a molecular weight of 453.85 g/mol. Its IUPAC name is N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methoxyimino-3-(2,2,2-trifluoroethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methoxyimino-3-(2,2,2-trifluoroethylsulfanyl)propanamide
PubChem CID123206386
Molecular FormulaC16H16ClF4N5O2S
Molecular Weight453.85 g/mol
Exact Mass453.06
IUPAC NameN-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methoxyimino-3-(2,2,2-trifluoroethylsulfanyl)propanamide
SMILESCCN(C(=O)C(CSCC(F)(F)F)=NOC)c1cn(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C16H16ClF4N5O2S/c1-3-25(15(27)12(24-28-2)8-29-9-16(19,20)21)13-7-26(23-14(13)17)11-4-10(18)5-22-6-11/h4-7H,3,8-9H2,1-2H3
InChIKeyGOPVBINACYPPBU-UHFFFAOYSA-N
XLogP3.71
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 53.71
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

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N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide
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(2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide
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N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-ethyl-3-sulfanylpropanamide
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[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-(2,2-dimethylpropyl)carbamic acid
CID 118897506
[(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)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide
CID 123852373
N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide
CID 67499876
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 123198411

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methoxyimino-3-(2,2,2-trifluoroethylsulfanyl)propanamide?
The IUPAC name of N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methoxyimino-3-(2,2,2-trifluoroethylsulfanyl)propanamide (CID 123206386) is N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methoxyimino-3-(2,2,2-trifluoroethylsulfanyl)propanamide.
What is the SMILES notation for N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methoxyimino-3-(2,2,2-trifluoroethylsulfanyl)propanamide?
The canonical SMILES for N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methoxyimino-3-(2,2,2-trifluoroethylsulfanyl)propanamide is CCN(C(=O)C(CSCC(F)(F)F)=NOC)c1cn(-c2cncc(F)c2)nc1Cl.
What is the InChIKey of N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methoxyimino-3-(2,2,2-trifluoroethylsulfanyl)propanamide?
The InChIKey is GOPVBINACYPPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF4N5O2S/c1-3-25(15(27)12(24-28-2)8-29-9-16(19,20)21)13-7-26(23-14(13)17)11-4-10(18)5-22-6-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methoxyimino-3-(2,2,2-trifluoroethylsulfanyl)propanamide?
N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methoxyimino-3-(2,2,2-trifluoroethylsulfanyl)propanamide has a molecular weight of 453.85 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methoxyimino-3-(2,2,2-trifluoroethylsulfanyl)propanamide is sourced from PubChem (CID 123206386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).