5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol

C17H15ClN4O2 — CID 171553769

IUPAC5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESOc1cc(Cl)ccc1-c1nnc(NC2CCOC2)c2cnccc12
InChIInChI=1S/C17H15ClN4O2/c18-10-1-2-13(15(23)7-10)16-12-3-5-19-8-14(12)17(22-21-16)20-11-4-6-24-9-11/h1-3,5,7-8,11,23H,4,6,9H2,(H,20,22)
InChIKeyBPCRUMVHUSBBSX-UHFFFAOYSA-N
MW342.79 g/mol
LogP3.25
Rot. Bonds3

About 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol

5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol (PubChem CID 171553769) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol.

Molecular Properties

Compound Name5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol
PubChem CID171553769
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESOc1cc(Cl)ccc1-c1nnc(NC2CCOC2)c2cnccc12
InChIInChI=1S/C17H15ClN4O2/c18-10-1-2-13(15(23)7-10)16-12-3-5-19-8-14(12)17(22-21-16)20-11-4-6-24-9-11/h1-3,5,7-8,11,23H,4,6,9H2,(H,20,22)
InChIKeyBPCRUMVHUSBBSX-UHFFFAOYSA-N
XLogP3.25
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 155284800
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CID 166456077
US11970463, Example 79
CID 166456129
US11970463, Example 88
CID 166456146
NLRP3 inflammasome inhibitor
CID 167292648
US11970463, Example 75
CID 167292657
US11970463, Example 46
CID 167292694
US11970463, Example 57
CID 167292725
US11970463, Example 76
CID 167292883
US11970463, Example 80
CID 167292912
US11970463, Example 70
CID 168101623

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol?
The IUPAC name of 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol (CID 171553769) is 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol.
What is the SMILES notation for 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol?
The canonical SMILES for 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol is Oc1cc(Cl)ccc1-c1nnc(NC2CCOC2)c2cnccc12.
What is the InChIKey of 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol?
The InChIKey is BPCRUMVHUSBBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c18-10-1-2-13(15(23)7-10)16-12-3-5-19-8-14(12)17(22-21-16)20-11-4-6-24-9-11/h1-3,5,7-8,11,23H,4,6,9H2,(H,20,22).
What are the key properties of 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol?
5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol has a molecular weight of 342.79 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol is sourced from PubChem (CID 171553769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).