[7-[4-(dipropylamino)-2-(hydroxymethyl)phenyl]imino-3-(6-pyridin-2-yl-2-pyridinyl)pyrazolo[5,1-c][1,2,4]triazol-6-yl]methyl formate

C29H30N8O3 — CID 88862824

IUPAC[7-[4-(dipropylamino)-2-(hydroxymethyl)phenyl]imino-3-(6-pyridin-2-yl-2-pyridinyl)pyrazolo[5,1-c][1,2,4]triazol-6-yl]methyl formate
SMILESCCCN(CCC)c1ccc(/N=C2\C(COC=O)=Nn3c2nnc3-c2cccc(-c3ccccn3)n2)c(CO)c1
InChIInChI=1S/C29H30N8O3/c1-3-14-36(15-4-2)21-11-12-22(20(16-21)17-38)32-27-26(18-40-19-39)35-37-28(33-34-29(27)37)25-10-7-9-24(31-25)23-8-5-6-13-30-23/h5-13,16,19,38H,3-4,14-15,17-18H2,1-2H3/b32-27+
InChIKeyFYWXJVWNRNIYHI-QVAGMWBUSA-N
MW538.61 g/mol
LogP4.03
Rot. Bonds12

About [7-[4-(dipropylamino)-2-(hydroxymethyl)phenyl]imino-3-(6-pyridin-2-yl-2-pyridinyl)pyrazolo[5,1-c][1,2,4]triazol-6-yl]methyl formate

[7-[4-(dipropylamino)-2-(hydroxymethyl)phenyl]imino-3-(6-pyridin-2-yl-2-pyridinyl)pyrazolo[5,1-c][1,2,4]triazol-6-yl]methyl formate (PubChem CID 88862824) has the molecular formula C29H30N8O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is [7-[4-(dipropylamino)-2-(hydroxymethyl)phenyl]imino-3-(6-pyridin-2-yl-2-pyridinyl)pyrazolo[5,1-c][1,2,4]triazol-6-yl]methyl formate.

Molecular Properties

Compound Name[7-[4-(dipropylamino)-2-(hydroxymethyl)phenyl]imino-3-(6-pyridin-2-yl-2-pyridinyl)pyrazolo[5,1-c][1,2,4]triazol-6-yl]methyl formate
PubChem CID88862824
Molecular FormulaC29H30N8O3
Molecular Weight538.61 g/mol
Exact Mass538.24
IUPAC Name[7-[4-(dipropylamino)-2-(hydroxymethyl)phenyl]imino-3-(6-pyridin-2-yl-2-pyridinyl)pyrazolo[5,1-c][1,2,4]triazol-6-yl]methyl formate
SMILESCCCN(CCC)c1ccc(/N=C2\C(COC=O)=Nn3c2nnc3-c2cccc(-c3ccccn3)n2)c(CO)c1
InChIInChI=1S/C29H30N8O3/c1-3-14-36(15-4-2)21-11-12-22(20(16-21)17-38)32-27-26(18-40-19-39)35-37-28(33-34-29(27)37)25-10-7-9-24(31-25)23-8-5-6-13-30-23/h5-13,16,19,38H,3-4,14-15,17-18H2,1-2H3/b32-27+
InChIKeyFYWXJVWNRNIYHI-QVAGMWBUSA-N
XLogP4.03
TPSA130.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-(dipropylamino)-2-(hydroxymethyl)phenyl]imino-3-(6-pyridin-2-yl-2-pyridinyl)pyrazolo[5,1-c][1,2,4]triazol-6-yl]methyl formate?
The IUPAC name of [7-[4-(dipropylamino)-2-(hydroxymethyl)phenyl]imino-3-(6-pyridin-2-yl-2-pyridinyl)pyrazolo[5,1-c][1,2,4]triazol-6-yl]methyl formate (CID 88862824) is [7-[4-(dipropylamino)-2-(hydroxymethyl)phenyl]imino-3-(6-pyridin-2-yl-2-pyridinyl)pyrazolo[5,1-c][1,2,4]triazol-6-yl]methyl formate.
What is the SMILES notation for [7-[4-(dipropylamino)-2-(hydroxymethyl)phenyl]imino-3-(6-pyridin-2-yl-2-pyridinyl)pyrazolo[5,1-c][1,2,4]triazol-6-yl]methyl formate?
The canonical SMILES for [7-[4-(dipropylamino)-2-(hydroxymethyl)phenyl]imino-3-(6-pyridin-2-yl-2-pyridinyl)pyrazolo[5,1-c][1,2,4]triazol-6-yl]methyl formate is CCCN(CCC)c1ccc(/N=C2\C(COC=O)=Nn3c2nnc3-c2cccc(-c3ccccn3)n2)c(CO)c1.
What is the InChIKey of [7-[4-(dipropylamino)-2-(hydroxymethyl)phenyl]imino-3-(6-pyridin-2-yl-2-pyridinyl)pyrazolo[5,1-c][1,2,4]triazol-6-yl]methyl formate?
The InChIKey is FYWXJVWNRNIYHI-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H30N8O3/c1-3-14-36(15-4-2)21-11-12-22(20(16-21)17-38)32-27-26(18-40-19-39)35-37-28(33-34-29(27)37)25-10-7-9-24(31-25)23-8-5-6-13-30-23/h5-13,16,19,38H,3-4,14-15,17-18H2,1-2H3/b32-27+.
What are the key properties of [7-[4-(dipropylamino)-2-(hydroxymethyl)phenyl]imino-3-(6-pyridin-2-yl-2-pyridinyl)pyrazolo[5,1-c][1,2,4]triazol-6-yl]methyl formate?
[7-[4-(dipropylamino)-2-(hydroxymethyl)phenyl]imino-3-(6-pyridin-2-yl-2-pyridinyl)pyrazolo[5,1-c][1,2,4]triazol-6-yl]methyl formate has a molecular weight of 538.61 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(dipropylamino)-2-(hydroxymethyl)phenyl]imino-3-(6-pyridin-2-yl-2-pyridinyl)pyrazolo[5,1-c][1,2,4]triazol-6-yl]methyl formate is sourced from PubChem (CID 88862824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).