3-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]propane-1,2-diol

C18H16BrN5O2 — CID 5328281

IUPAC3-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]propane-1,2-diol
SMILESOCC(O)Cn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIInChI=1S/C18H16BrN5O2/c19-12-2-1-3-13(5-12)23-18-15-4-11-7-22-24(8-14(26)9-25)17(11)6-16(15)20-10-21-18/h1-7,10,14,25-26H,8-9H2,(H,20,21,23)
InChIKeyYSBALMSOJQNWOI-UHFFFAOYSA-N
MW414.26 g/mol
LogP2.84
Rot. Bonds5

About 3-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]propane-1,2-diol

3-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]propane-1,2-diol (PubChem CID 5328281) has the molecular formula C18H16BrN5O2 and a molecular weight of 414.26 g/mol. Its IUPAC name is 3-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]propane-1,2-diol
PubChem CID5328281
Molecular FormulaC18H16BrN5O2
Molecular Weight414.26 g/mol
Exact Mass413.05
IUPAC Name3-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]propane-1,2-diol
SMILESOCC(O)Cn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIInChI=1S/C18H16BrN5O2/c19-12-2-1-3-13(5-12)23-18-15-4-11-7-22-24(8-14(26)9-25)17(11)6-16(15)20-10-21-18/h1-7,10,14,25-26H,8-9H2,(H,20,21,23)
InChIKeyYSBALMSOJQNWOI-UHFFFAOYSA-N
XLogP2.84
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]propane-1,2-diol (CID 5328281) is 3-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]propane-1,2-diol is OCC(O)Cn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21.
What is the InChIKey of 3-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]propane-1,2-diol?
The InChIKey is YSBALMSOJQNWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O2/c19-12-2-1-3-13(5-12)23-18-15-4-11-7-22-24(8-14(26)9-25)17(11)6-16(15)20-10-21-18/h1-7,10,14,25-26H,8-9H2,(H,20,21,23).
What are the key properties of 3-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]propane-1,2-diol?
3-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]propane-1,2-diol has a molecular weight of 414.26 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]propane-1,2-diol is sourced from PubChem (CID 5328281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).