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

C23H28N8O — CID 71190923

IUPAC[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol
SMILESCCN(CC)c1ccc(/N=C2/C(C(O)N(C)C)=Nn3c2nnc3-c2ccccn2)c(C)c1
InChIInChI=1S/C23H28N8O/c1-6-30(7-2)16-11-12-17(15(3)14-16)25-19-20(23(32)29(4)5)28-31-21(26-27-22(19)31)18-10-8-9-13-24-18/h8-14,23,32H,6-7H2,1-5H3/b25-19-
InChIKeyQXXMWEOHEZFCNA-PLRJNAJWSA-N
MW432.53 g/mol
LogP2.71
Rot. Bonds7

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

[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol (PubChem CID 71190923) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is [7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol.

Molecular Properties

Compound Name[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol
PubChem CID71190923
Molecular FormulaC23H28N8O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol
SMILESCCN(CC)c1ccc(/N=C2/C(C(O)N(C)C)=Nn3c2nnc3-c2ccccn2)c(C)c1
InChIInChI=1S/C23H28N8O/c1-6-30(7-2)16-11-12-17(15(3)14-16)25-19-20(23(32)29(4)5)28-31-21(26-27-22(19)31)18-10-8-9-13-24-18/h8-14,23,32H,6-7H2,1-5H3/b25-19-
InChIKeyQXXMWEOHEZFCNA-PLRJNAJWSA-N
XLogP2.71
TPSA95.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol?
The IUPAC name of [7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol (CID 71190923) is [7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol.
What is the SMILES notation for [7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol?
The canonical SMILES for [7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol is CCN(CC)c1ccc(/N=C2/C(C(O)N(C)C)=Nn3c2nnc3-c2ccccn2)c(C)c1.
What is the InChIKey of [7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol?
The InChIKey is QXXMWEOHEZFCNA-PLRJNAJWSA-N. The full InChI is InChI=1S/C23H28N8O/c1-6-30(7-2)16-11-12-17(15(3)14-16)25-19-20(23(32)29(4)5)28-31-21(26-27-22(19)31)18-10-8-9-13-24-18/h8-14,23,32H,6-7H2,1-5H3/b25-19-.
What are the key properties of [7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol?
[7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol has a molecular weight of 432.53 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(diethylamino)-2-methylphenyl]imino-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol is sourced from PubChem (CID 71190923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).