2-[[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]methyl]pyrazole-3-carboxamide

C21H27N7O3 — CID 174238503

IUPAC2-[[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]methyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccnn1Cc1nnc(N2CC3CCC(C2)O3)cc1N1CC2CCC(C1)O2
InChIInChI=1S/C21H27N7O3/c22-21(29)18-5-6-23-28(18)12-17-19(26-8-13-1-2-14(9-26)30-13)7-20(25-24-17)27-10-15-3-4-16(11-27)31-15/h5-7,13-16H,1-4,8-12H2,(H2,22,29)
InChIKeyZZHKTLXCSUMIJI-UHFFFAOYSA-N
MW425.49 g/mol
LogP0.56
Rot. Bonds5

About 2-[[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]methyl]pyrazole-3-carboxamide

2-[[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]methyl]pyrazole-3-carboxamide (PubChem CID 174238503) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]methyl]pyrazole-3-carboxamide
PubChem CID174238503
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name2-[[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]methyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccnn1Cc1nnc(N2CC3CCC(C2)O3)cc1N1CC2CCC(C1)O2
InChIInChI=1S/C21H27N7O3/c22-21(29)18-5-6-23-28(18)12-17-19(26-8-13-1-2-14(9-26)30-13)7-20(25-24-17)27-10-15-3-4-16(11-27)31-15/h5-7,13-16H,1-4,8-12H2,(H2,22,29)
InChIKeyZZHKTLXCSUMIJI-UHFFFAOYSA-N
XLogP0.56
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 2-[[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]methyl]pyrazole-3-carboxamide (CID 174238503) is 2-[[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-[[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-[[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]methyl]pyrazole-3-carboxamide is NC(=O)c1ccnn1Cc1nnc(N2CC3CCC(C2)O3)cc1N1CC2CCC(C1)O2.
What is the InChIKey of 2-[[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is ZZHKTLXCSUMIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c22-21(29)18-5-6-23-28(18)12-17-19(26-8-13-1-2-14(9-26)30-13)7-20(25-24-17)27-10-15-3-4-16(11-27)31-15/h5-7,13-16H,1-4,8-12H2,(H2,22,29).
What are the key properties of 2-[[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]methyl]pyrazole-3-carboxamide?
2-[[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 174238503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).