5-[(Z,1Z)-3-chloro-1-[iodophosphanyl(methyl)hydrazinylidene]-4-oxobut-2-en-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde;methanol

C21H23ClF3IN5O3P — CID 142546969

IUPAC5-[(Z,1Z)-3-chloro-1-[iodophosphanyl(methyl)hydrazinylidene]-4-oxobut-2-en-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde;methanol
SMILESCN(/N=C\C(=C(\Cl)C=O)N1CCc2c(c(C=O)nn2Cc2ccccc2C(F)(F)F)C1)PI.CO
InChIInChI=1S/C20H19ClF3IN5O2P.CH4O/c1-28(33-25)26-8-19(16(21)11-31)29-7-6-18-14(10-29)17(12-32)27-30(18)9-13-4-2-3-5-15(13)20(22,23)24;1-2/h2-5,8,11-12,33H,6-7,9-10H2,1H3;2H,1H3/b19-16-,26-8-;
InChIKeyHAFJMIRCZQQMFV-TYGPOJHWSA-N
MW643.77 g/mol
LogP4.24
Rot. Bonds8

About 5-[(Z,1Z)-3-chloro-1-[iodophosphanyl(methyl)hydrazinylidene]-4-oxobut-2-en-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde;methanol

5-[(Z,1Z)-3-chloro-1-[iodophosphanyl(methyl)hydrazinylidene]-4-oxobut-2-en-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde;methanol (PubChem CID 142546969) has the molecular formula C21H23ClF3IN5O3P and a molecular weight of 643.77 g/mol. Its IUPAC name is 5-[(Z,1Z)-3-chloro-1-[iodophosphanyl(methyl)hydrazinylidene]-4-oxobut-2-en-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde;methanol.

Molecular Properties

Compound Name5-[(Z,1Z)-3-chloro-1-[iodophosphanyl(methyl)hydrazinylidene]-4-oxobut-2-en-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde;methanol
PubChem CID142546969
Molecular FormulaC21H23ClF3IN5O3P
Molecular Weight643.77 g/mol
Exact Mass643.02
IUPAC Name5-[(Z,1Z)-3-chloro-1-[iodophosphanyl(methyl)hydrazinylidene]-4-oxobut-2-en-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde;methanol
SMILESCN(/N=C\C(=C(\Cl)C=O)N1CCc2c(c(C=O)nn2Cc2ccccc2C(F)(F)F)C1)PI.CO
InChIInChI=1S/C20H19ClF3IN5O2P.CH4O/c1-28(33-25)26-8-19(16(21)11-31)29-7-6-18-14(10-29)17(12-32)27-30(18)9-13-4-2-3-5-15(13)20(22,23)24;1-2/h2-5,8,11-12,33H,6-7,9-10H2,1H3;2H,1H3/b19-16-,26-8-;
InChIKeyHAFJMIRCZQQMFV-TYGPOJHWSA-N
XLogP4.24
TPSA91.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.77
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z,1Z)-3-chloro-1-[iodophosphanyl(methyl)hydrazinylidene]-4-oxobut-2-en-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde;methanol?
The IUPAC name of 5-[(Z,1Z)-3-chloro-1-[iodophosphanyl(methyl)hydrazinylidene]-4-oxobut-2-en-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde;methanol (CID 142546969) is 5-[(Z,1Z)-3-chloro-1-[iodophosphanyl(methyl)hydrazinylidene]-4-oxobut-2-en-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde;methanol.
What is the SMILES notation for 5-[(Z,1Z)-3-chloro-1-[iodophosphanyl(methyl)hydrazinylidene]-4-oxobut-2-en-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde;methanol?
The canonical SMILES for 5-[(Z,1Z)-3-chloro-1-[iodophosphanyl(methyl)hydrazinylidene]-4-oxobut-2-en-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde;methanol is CN(/N=C\C(=C(\Cl)C=O)N1CCc2c(c(C=O)nn2Cc2ccccc2C(F)(F)F)C1)PI.CO.
What is the InChIKey of 5-[(Z,1Z)-3-chloro-1-[iodophosphanyl(methyl)hydrazinylidene]-4-oxobut-2-en-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde;methanol?
The InChIKey is HAFJMIRCZQQMFV-TYGPOJHWSA-N. The full InChI is InChI=1S/C20H19ClF3IN5O2P.CH4O/c1-28(33-25)26-8-19(16(21)11-31)29-7-6-18-14(10-29)17(12-32)27-30(18)9-13-4-2-3-5-15(13)20(22,23)24;1-2/h2-5,8,11-12,33H,6-7,9-10H2,1H3;2H,1H3/b19-16-,26-8-;.
What are the key properties of 5-[(Z,1Z)-3-chloro-1-[iodophosphanyl(methyl)hydrazinylidene]-4-oxobut-2-en-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde;methanol?
5-[(Z,1Z)-3-chloro-1-[iodophosphanyl(methyl)hydrazinylidene]-4-oxobut-2-en-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde;methanol has a molecular weight of 643.77 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z,1Z)-3-chloro-1-[iodophosphanyl(methyl)hydrazinylidene]-4-oxobut-2-en-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde;methanol is sourced from PubChem (CID 142546969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).