3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one

C21H20BrN5O4 — CID 135492896

IUPAC3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one
SMILESCOc1cc(C2C/C(=N/n3c(C)nc4ccc(Br)cc4c3=O)NN2C(C)=O)ccc1O
InChIInChI=1S/C21H20BrN5O4/c1-11-23-16-6-5-14(22)9-15(16)21(30)26(11)24-20-10-17(27(25-20)12(2)28)13-4-7-18(29)19(8-13)31-3/h4-9,17,29H,10H2,1-3H3,(H,24,25)
InChIKeyWLKULEIROIBVMX-UHFFFAOYSA-N
MW486.33 g/mol
LogP2.84
Rot. Bonds3

About 3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one

3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one (PubChem CID 135492896) has the molecular formula C21H20BrN5O4 and a molecular weight of 486.33 g/mol. Its IUPAC name is 3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one
PubChem CID135492896
Molecular FormulaC21H20BrN5O4
Molecular Weight486.33 g/mol
Exact Mass485.07
IUPAC Name3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one
SMILESCOc1cc(C2C/C(=N/n3c(C)nc4ccc(Br)cc4c3=O)NN2C(C)=O)ccc1O
InChIInChI=1S/C21H20BrN5O4/c1-11-23-16-6-5-14(22)9-15(16)21(30)26(11)24-20-10-17(27(25-20)12(2)28)13-4-7-18(29)19(8-13)31-3/h4-9,17,29H,10H2,1-3H3,(H,24,25)
InChIKeyWLKULEIROIBVMX-UHFFFAOYSA-N
XLogP2.84
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one?
The IUPAC name of 3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one (CID 135492896) is 3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one?
The canonical SMILES for 3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one is COc1cc(C2C/C(=N/n3c(C)nc4ccc(Br)cc4c3=O)NN2C(C)=O)ccc1O.
What is the InChIKey of 3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one?
The InChIKey is WLKULEIROIBVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O4/c1-11-23-16-6-5-14(22)9-15(16)21(30)26(11)24-20-10-17(27(25-20)12(2)28)13-4-7-18(29)19(8-13)31-3/h4-9,17,29H,10H2,1-3H3,(H,24,25).
What are the key properties of 3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one?
3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one has a molecular weight of 486.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one is sourced from PubChem (CID 135492896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).