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

C21H20BrN5O3 — CID 135471616

IUPAC3-[(Z)-[1-acetyl-5-(4-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one
SMILESCOc1ccc(C2C/C(=N/n3c(C)nc4ccc(Br)cc4c3=O)NN2C(C)=O)cc1
InChIInChI=1S/C21H20BrN5O3/c1-12-23-18-9-6-15(22)10-17(18)21(29)26(12)24-20-11-19(27(25-20)13(2)28)14-4-7-16(30-3)8-5-14/h4-10,19H,11H2,1-3H3,(H,24,25)
InChIKeyDNWBLVKVEBMMHP-UHFFFAOYSA-N
MW470.33 g/mol
LogP3.14
Rot. Bonds3

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

3-[(Z)-[1-acetyl-5-(4-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one (PubChem CID 135471616) has the molecular formula C21H20BrN5O3 and a molecular weight of 470.33 g/mol. Its IUPAC name is 3-[(Z)-[1-acetyl-5-(4-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(Z)-[1-acetyl-5-(4-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one
PubChem CID135471616
Molecular FormulaC21H20BrN5O3
Molecular Weight470.33 g/mol
Exact Mass469.07
IUPAC Name3-[(Z)-[1-acetyl-5-(4-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one
SMILESCOc1ccc(C2C/C(=N/n3c(C)nc4ccc(Br)cc4c3=O)NN2C(C)=O)cc1
InChIInChI=1S/C21H20BrN5O3/c1-12-23-18-9-6-15(22)10-17(18)21(29)26(12)24-20-11-19(27(25-20)13(2)28)14-4-7-16(30-3)8-5-14/h4-10,19H,11H2,1-3H3,(H,24,25)
InChIKeyDNWBLVKVEBMMHP-UHFFFAOYSA-N
XLogP3.14
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one?
The IUPAC name of 3-[(Z)-[1-acetyl-5-(4-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one (CID 135471616) is 3-[(Z)-[1-acetyl-5-(4-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[(Z)-[1-acetyl-5-(4-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one?
The canonical SMILES for 3-[(Z)-[1-acetyl-5-(4-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one is COc1ccc(C2C/C(=N/n3c(C)nc4ccc(Br)cc4c3=O)NN2C(C)=O)cc1.
What is the InChIKey of 3-[(Z)-[1-acetyl-5-(4-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one?
The InChIKey is DNWBLVKVEBMMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O3/c1-12-23-18-9-6-15(22)10-17(18)21(29)26(12)24-20-11-19(27(25-20)13(2)28)14-4-7-16(30-3)8-5-14/h4-10,19H,11H2,1-3H3,(H,24,25).
What are the key properties of 3-[(Z)-[1-acetyl-5-(4-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one?
3-[(Z)-[1-acetyl-5-(4-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one has a molecular weight of 470.33 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[1-acetyl-5-(4-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one is sourced from PubChem (CID 135471616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).