3-[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]oxypropa-1,2-dien-1-one

C23H21N7O2 — CID 88862795

IUPAC3-[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]oxypropa-1,2-dien-1-one
SMILESCCN(CC)c1ccc(/N=C2\C(OC=C=C=O)=Nn3c2nnc3-c2ccccn2)c(C)c1
InChIInChI=1S/C23H21N7O2/c1-4-29(5-2)17-10-11-18(16(3)15-17)25-20-22-27-26-21(19-9-6-7-12-24-19)30(22)28-23(20)32-14-8-13-31/h6-7,9-12,14-15H,4-5H2,1-3H3/b25-20-
InChIKeyBLUSHNNVIIPIOG-QQTULTPQSA-N
MW427.47 g/mol
LogP3.31
Rot. Bonds6

About 3-[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]oxypropa-1,2-dien-1-one

3-[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]oxypropa-1,2-dien-1-one (PubChem CID 88862795) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 3-[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]oxypropa-1,2-dien-1-one.

Molecular Properties

Compound Name3-[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]oxypropa-1,2-dien-1-one
PubChem CID88862795
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name3-[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]oxypropa-1,2-dien-1-one
SMILESCCN(CC)c1ccc(/N=C2\C(OC=C=C=O)=Nn3c2nnc3-c2ccccn2)c(C)c1
InChIInChI=1S/C23H21N7O2/c1-4-29(5-2)17-10-11-18(16(3)15-17)25-20-22-27-26-21(19-9-6-7-12-24-19)30(22)28-23(20)32-14-8-13-31/h6-7,9-12,14-15H,4-5H2,1-3H3/b25-20-
InChIKeyBLUSHNNVIIPIOG-QQTULTPQSA-N
XLogP3.31
TPSA97.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]oxypropa-1,2-dien-1-one?
The IUPAC name of 3-[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]oxypropa-1,2-dien-1-one (CID 88862795) is 3-[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]oxypropa-1,2-dien-1-one.
What is the SMILES notation for 3-[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]oxypropa-1,2-dien-1-one?
The canonical SMILES for 3-[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]oxypropa-1,2-dien-1-one is CCN(CC)c1ccc(/N=C2\C(OC=C=C=O)=Nn3c2nnc3-c2ccccn2)c(C)c1.
What is the InChIKey of 3-[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]oxypropa-1,2-dien-1-one?
The InChIKey is BLUSHNNVIIPIOG-QQTULTPQSA-N. The full InChI is InChI=1S/C23H21N7O2/c1-4-29(5-2)17-10-11-18(16(3)15-17)25-20-22-27-26-21(19-9-6-7-12-24-19)30(22)28-23(20)32-14-8-13-31/h6-7,9-12,14-15H,4-5H2,1-3H3/b25-20-.
What are the key properties of 3-[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]oxypropa-1,2-dien-1-one?
3-[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]oxypropa-1,2-dien-1-one has a molecular weight of 427.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]oxypropa-1,2-dien-1-one is sourced from PubChem (CID 88862795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).