5-(1-methylpyrazol-4-yl)-2-[8-(oxan-4-yl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]phenol

C21H23N5O3 — CID 170041198

IUPAC5-(1-methylpyrazol-4-yl)-2-[8-(oxan-4-yl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]phenol
SMILESCn1cc(-c2ccc(-c3cc4c(nn3)N(C3CCOCC3)CCO4)c(O)c2)cn1
InChIInChI=1S/C21H23N5O3/c1-25-13-15(12-22-25)14-2-3-17(19(27)10-14)18-11-20-21(24-23-18)26(6-9-29-20)16-4-7-28-8-5-16/h2-3,10-13,16,27H,4-9H2,1H3
InChIKeyRBIQRGFTLQXNOF-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.63
Rot. Bonds3

About 5-(1-methylpyrazol-4-yl)-2-[8-(oxan-4-yl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]phenol

5-(1-methylpyrazol-4-yl)-2-[8-(oxan-4-yl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]phenol (PubChem CID 170041198) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-[8-(oxan-4-yl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]phenol.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-[8-(oxan-4-yl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]phenol
PubChem CID170041198
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name5-(1-methylpyrazol-4-yl)-2-[8-(oxan-4-yl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]phenol
SMILESCn1cc(-c2ccc(-c3cc4c(nn3)N(C3CCOCC3)CCO4)c(O)c2)cn1
InChIInChI=1S/C21H23N5O3/c1-25-13-15(12-22-25)14-2-3-17(19(27)10-14)18-11-20-21(24-23-18)26(6-9-29-20)16-4-7-28-8-5-16/h2-3,10-13,16,27H,4-9H2,1H3
InChIKeyRBIQRGFTLQXNOF-UHFFFAOYSA-N
XLogP2.63
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[8-(oxan-4-yl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]phenol?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[8-(oxan-4-yl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]phenol (CID 170041198) is 5-(1-methylpyrazol-4-yl)-2-[8-(oxan-4-yl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]phenol.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-[8-(oxan-4-yl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]phenol?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-[8-(oxan-4-yl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]phenol is Cn1cc(-c2ccc(-c3cc4c(nn3)N(C3CCOCC3)CCO4)c(O)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-[8-(oxan-4-yl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]phenol?
The InChIKey is RBIQRGFTLQXNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-25-13-15(12-22-25)14-2-3-17(19(27)10-14)18-11-20-21(24-23-18)26(6-9-29-20)16-4-7-28-8-5-16/h2-3,10-13,16,27H,4-9H2,1H3.
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-[8-(oxan-4-yl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]phenol?
5-(1-methylpyrazol-4-yl)-2-[8-(oxan-4-yl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]phenol has a molecular weight of 393.45 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-2-[8-(oxan-4-yl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]phenol is sourced from PubChem (CID 170041198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).