N,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline

C23H24N8O — CID 88862823

IUPACN,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline
SMILESCCN(CC)c1ccc(/N=C2/C(C(C)N=C=O)=Nn3c2nnc3-c2ccccn2)c(C)c1
InChIInChI=1S/C23H24N8O/c1-5-30(6-2)17-10-11-18(15(3)13-17)26-21-20(16(4)25-14-32)29-31-22(27-28-23(21)31)19-9-7-8-12-24-19/h7-13,16H,5-6H2,1-4H3/b26-21-
InChIKeyLRUCEPSGTNINKM-QLYXXIJNSA-N
MW428.50 g/mol
LogP3.56
Rot. Bonds7

About N,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline

N,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline (PubChem CID 88862823) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is N,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline.

Molecular Properties

Compound NameN,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline
PubChem CID88862823
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC NameN,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline
SMILESCCN(CC)c1ccc(/N=C2/C(C(C)N=C=O)=Nn3c2nnc3-c2ccccn2)c(C)c1
InChIInChI=1S/C23H24N8O/c1-5-30(6-2)17-10-11-18(15(3)13-17)26-21-20(16(4)25-14-32)29-31-22(27-28-23(21)31)19-9-7-8-12-24-19/h7-13,16H,5-6H2,1-4H3/b26-21-
InChIKeyLRUCEPSGTNINKM-QLYXXIJNSA-N
XLogP3.56
TPSA100.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.56
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline?
The IUPAC name of N,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline (CID 88862823) is N,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline.
What is the SMILES notation for N,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline?
The canonical SMILES for N,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline is CCN(CC)c1ccc(/N=C2/C(C(C)N=C=O)=Nn3c2nnc3-c2ccccn2)c(C)c1.
What is the InChIKey of N,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline?
The InChIKey is LRUCEPSGTNINKM-QLYXXIJNSA-N. The full InChI is InChI=1S/C23H24N8O/c1-5-30(6-2)17-10-11-18(15(3)13-17)26-21-20(16(4)25-14-32)29-31-22(27-28-23(21)31)19-9-7-8-12-24-19/h7-13,16H,5-6H2,1-4H3/b26-21-.
What are the key properties of N,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline?
N,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline has a molecular weight of 428.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline is sourced from PubChem (CID 88862823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).