3-methyl-2-[2-(methylideneamino)-1-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]ethenyl]but-2-en-1-ol

C19H21F3N4O2 — CID 123850226

IUPAC3-methyl-2-[2-(methylideneamino)-1-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]ethenyl]but-2-en-1-ol
SMILESC=NC=C(OCc1cccnc1-c1ccnn1CC(F)(F)F)C(CO)=C(C)C
InChIInChI=1S/C19H21F3N4O2/c1-13(2)15(10-27)17(9-23-3)28-11-14-5-4-7-24-18(14)16-6-8-25-26(16)12-19(20,21)22/h4-9,27H,3,10-12H2,1-2H3
InChIKeyMUDGJCDYKOTSFR-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.89
Rot. Bonds8

About 3-methyl-2-[2-(methylideneamino)-1-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]ethenyl]but-2-en-1-ol

3-methyl-2-[2-(methylideneamino)-1-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]ethenyl]but-2-en-1-ol (PubChem CID 123850226) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 3-methyl-2-[2-(methylideneamino)-1-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]ethenyl]but-2-en-1-ol.

Molecular Properties

Compound Name3-methyl-2-[2-(methylideneamino)-1-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]ethenyl]but-2-en-1-ol
PubChem CID123850226
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name3-methyl-2-[2-(methylideneamino)-1-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]ethenyl]but-2-en-1-ol
SMILESC=NC=C(OCc1cccnc1-c1ccnn1CC(F)(F)F)C(CO)=C(C)C
InChIInChI=1S/C19H21F3N4O2/c1-13(2)15(10-27)17(9-23-3)28-11-14-5-4-7-24-18(14)16-6-8-25-26(16)12-19(20,21)22/h4-9,27H,3,10-12H2,1-2H3
InChIKeyMUDGJCDYKOTSFR-UHFFFAOYSA-N
XLogP3.89
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 15605227
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CID 58302206
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CID 58806598
2-[4-[2-(6-Methoxypyridin-3-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]ethanol
CID 58806638
4-Hydroxymethyl-2-trifluoromethylpyrazolo[1,5-a]pyridine
CID 59389331
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(methylideneamino)-1-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]ethenyl]but-2-en-1-ol?
The IUPAC name of 3-methyl-2-[2-(methylideneamino)-1-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]ethenyl]but-2-en-1-ol (CID 123850226) is 3-methyl-2-[2-(methylideneamino)-1-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]ethenyl]but-2-en-1-ol.
What is the SMILES notation for 3-methyl-2-[2-(methylideneamino)-1-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]ethenyl]but-2-en-1-ol?
The canonical SMILES for 3-methyl-2-[2-(methylideneamino)-1-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]ethenyl]but-2-en-1-ol is C=NC=C(OCc1cccnc1-c1ccnn1CC(F)(F)F)C(CO)=C(C)C.
What is the InChIKey of 3-methyl-2-[2-(methylideneamino)-1-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]ethenyl]but-2-en-1-ol?
The InChIKey is MUDGJCDYKOTSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-13(2)15(10-27)17(9-23-3)28-11-14-5-4-7-24-18(14)16-6-8-25-26(16)12-19(20,21)22/h4-9,27H,3,10-12H2,1-2H3.
What are the key properties of 3-methyl-2-[2-(methylideneamino)-1-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]ethenyl]but-2-en-1-ol?
3-methyl-2-[2-(methylideneamino)-1-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]ethenyl]but-2-en-1-ol has a molecular weight of 394.40 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(methylideneamino)-1-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]ethenyl]but-2-en-1-ol is sourced from PubChem (CID 123850226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).