4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide

C24H25N5O2 — CID 162656728

IUPAC4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESCn1cc(-c2ccc(Cc3cc(C(=O)NCC4CCCO4)nn4cccc34)cc2)cn1
InChIInChI=1S/C24H25N5O2/c1-28-16-20(14-26-28)18-8-6-17(7-9-18)12-19-13-22(27-29-10-2-5-23(19)29)24(30)25-15-21-4-3-11-31-21/h2,5-10,13-14,16,21H,3-4,11-12,15H2,1H3,(H,25,30)
InChIKeyLLICFFAFAQXLCJ-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.23
Rot. Bonds6

About 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide

4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide (PubChem CID 162656728) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide
PubChem CID162656728
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESCn1cc(-c2ccc(Cc3cc(C(=O)NCC4CCCO4)nn4cccc34)cc2)cn1
InChIInChI=1S/C24H25N5O2/c1-28-16-20(14-26-28)18-8-6-17(7-9-18)12-19-13-22(27-29-10-2-5-23(19)29)24(30)25-15-21-4-3-11-31-21/h2,5-10,13-14,16,21H,3-4,11-12,15H2,1H3,(H,25,30)
InChIKeyLLICFFAFAQXLCJ-UHFFFAOYSA-N
XLogP3.23
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide (CID 162656728) is 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide is Cn1cc(-c2ccc(Cc3cc(C(=O)NCC4CCCO4)nn4cccc34)cc2)cn1.
What is the InChIKey of 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is LLICFFAFAQXLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-28-16-20(14-26-28)18-8-6-17(7-9-18)12-19-13-22(27-29-10-2-5-23(19)29)24(30)25-15-21-4-3-11-31-21/h2,5-10,13-14,16,21H,3-4,11-12,15H2,1H3,(H,25,30).
What are the key properties of 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide?
4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 162656728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).