(2E)-1-[ethyl-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)amino]-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propan-1-ol

C19H26F3N5O2S — CID 144834906

IUPAC(2E)-1-[ethyl-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)amino]-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propan-1-ol
SMILESCCN(c1cn(-c2cccnc2)nc1C)C(O)/C(CSCCCC(F)(F)F)=N\OC
InChIInChI=1S/C19H26F3N5O2S/c1-4-26(17-12-27(24-14(17)2)15-7-5-9-23-11-15)18(28)16(25-29-3)13-30-10-6-8-19(20,21)22/h5,7,9,11-12,18,28H,4,6,8,10,13H2,1-3H3/b25-16-
InChIKeyYJYCPUSWPPUMRK-XYGWBWBKSA-N
MW445.51 g/mol
LogP3.80
Rot. Bonds11

About (2E)-1-[ethyl-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)amino]-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propan-1-ol

(2E)-1-[ethyl-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)amino]-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propan-1-ol (PubChem CID 144834906) has the molecular formula C19H26F3N5O2S and a molecular weight of 445.51 g/mol. Its IUPAC name is (2E)-1-[ethyl-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)amino]-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name(2E)-1-[ethyl-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)amino]-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propan-1-ol
PubChem CID144834906
Molecular FormulaC19H26F3N5O2S
Molecular Weight445.51 g/mol
Exact Mass445.18
IUPAC Name(2E)-1-[ethyl-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)amino]-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propan-1-ol
SMILESCCN(c1cn(-c2cccnc2)nc1C)C(O)/C(CSCCCC(F)(F)F)=N\OC
InChIInChI=1S/C19H26F3N5O2S/c1-4-26(17-12-27(24-14(17)2)15-7-5-9-23-11-15)18(28)16(25-29-3)13-30-10-6-8-19(20,21)22/h5,7,9,11-12,18,28H,4,6,8,10,13H2,1-3H3/b25-16-
InChIKeyYJYCPUSWPPUMRK-XYGWBWBKSA-N
XLogP3.80
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide
CID 67499876
ethyl 1-methyl-N-pyridin-3-yl-3-(trifluoromethyl)pyrazole-4-carboximidothioate
CID 68403377
N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide
CID 69261886
N-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide
CID 69262153
3,3,3-trifluoro-N-methyl-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-2-(methylsulfanylmethyl)propanamide
CID 69263691
N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 89523993
N-(5-fluoro-3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-methylsulfanylpropanamide
CID 89533545
N-ethyl-4,4,4-trifluoro-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylbutanamide
CID 89533567
3-methylsulfanyl-N-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]propanamide
CID 89533572
N-ethyl-3,3,3-trifluoro-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-2-(methylsulfanylmethyl)propanamide
CID 89533573
1-(5-fluoro-3-pyridinyl)-3-methyl-N-(2-methyl-3-methylsulfanyl-1-phosphanylidenepropyl)-N-propylpyrazol-4-amine
CID 89533623
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(3-hydroxypropyl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 89878824

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[ethyl-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)amino]-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propan-1-ol?
The IUPAC name of (2E)-1-[ethyl-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)amino]-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propan-1-ol (CID 144834906) is (2E)-1-[ethyl-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)amino]-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propan-1-ol.
What is the SMILES notation for (2E)-1-[ethyl-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)amino]-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propan-1-ol?
The canonical SMILES for (2E)-1-[ethyl-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)amino]-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propan-1-ol is CCN(c1cn(-c2cccnc2)nc1C)C(O)/C(CSCCCC(F)(F)F)=N\OC.
What is the InChIKey of (2E)-1-[ethyl-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)amino]-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propan-1-ol?
The InChIKey is YJYCPUSWPPUMRK-XYGWBWBKSA-N. The full InChI is InChI=1S/C19H26F3N5O2S/c1-4-26(17-12-27(24-14(17)2)15-7-5-9-23-11-15)18(28)16(25-29-3)13-30-10-6-8-19(20,21)22/h5,7,9,11-12,18,28H,4,6,8,10,13H2,1-3H3/b25-16-.
What are the key properties of (2E)-1-[ethyl-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)amino]-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propan-1-ol?
(2E)-1-[ethyl-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)amino]-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propan-1-ol has a molecular weight of 445.51 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[ethyl-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)amino]-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propan-1-ol is sourced from PubChem (CID 144834906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).