5-bromo-2-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile

C20H14BrN7O3 — CID 58314936

IUPAC5-bromo-2-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile
SMILESN#Cc1cc(Br)ccc1Oc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C20H14BrN7O3/c21-13-1-4-15(11(6-13)8-22)31-20-26-17-12(5-10-7-16(29)25-18(10)30)9-23-28(17)19(27-20)24-14-2-3-14/h1,4-6,9,14H,2-3,7H2,(H,24,26,27)(H,25,29,30)/b10-5+
InChIKeyQQQLCEUWCONARR-BJMVGYQFSA-N
MW480.28 g/mol
LogP2.55
Rot. Bonds5

About 5-bromo-2-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile

5-bromo-2-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile (PubChem CID 58314936) has the molecular formula C20H14BrN7O3 and a molecular weight of 480.28 g/mol. Its IUPAC name is 5-bromo-2-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-bromo-2-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile
PubChem CID58314936
Molecular FormulaC20H14BrN7O3
Molecular Weight480.28 g/mol
Exact Mass479.03
IUPAC Name5-bromo-2-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile
SMILESN#Cc1cc(Br)ccc1Oc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C20H14BrN7O3/c21-13-1-4-15(11(6-13)8-22)31-20-26-17-12(5-10-7-16(29)25-18(10)30)9-23-28(17)19(27-20)24-14-2-3-14/h1,4-6,9,14H,2-3,7H2,(H,24,26,27)(H,25,29,30)/b10-5+
InChIKeyQQQLCEUWCONARR-BJMVGYQFSA-N
XLogP2.55
TPSA134.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.28
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile?
The IUPAC name of 5-bromo-2-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile (CID 58314936) is 5-bromo-2-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile.
What is the SMILES notation for 5-bromo-2-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile?
The canonical SMILES for 5-bromo-2-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile is N#Cc1cc(Br)ccc1Oc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of 5-bromo-2-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile?
The InChIKey is QQQLCEUWCONARR-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H14BrN7O3/c21-13-1-4-15(11(6-13)8-22)31-20-26-17-12(5-10-7-16(29)25-18(10)30)9-23-28(17)19(27-20)24-14-2-3-14/h1,4-6,9,14H,2-3,7H2,(H,24,26,27)(H,25,29,30)/b10-5+.
What are the key properties of 5-bromo-2-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile?
5-bromo-2-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile has a molecular weight of 480.28 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile is sourced from PubChem (CID 58314936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).