5-bromo-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]furan-2-carboxamide

C20H16BrN5O4 — CID 74798724

IUPAC5-bromo-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]furan-2-carboxamide
SMILESO=C(Nc1cc(-c2ccco2)nn1C1=NC(=O)C2CCCCC2=N1)c1ccc(Br)o1
InChIInChI=1S/C20H16BrN5O4/c21-16-8-7-15(30-16)19(28)23-17-10-13(14-6-3-9-29-14)25-26(17)20-22-12-5-2-1-4-11(12)18(27)24-20/h3,6-11H,1-2,4-5H2,(H,23,28)
InChIKeyCLNTZCFADUSDJD-UHFFFAOYSA-N
MW470.28 g/mol
LogP4.13
Rot. Bonds3

About 5-bromo-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]furan-2-carboxamide

5-bromo-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]furan-2-carboxamide (PubChem CID 74798724) has the molecular formula C20H16BrN5O4 and a molecular weight of 470.28 g/mol. Its IUPAC name is 5-bromo-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]furan-2-carboxamide
PubChem CID74798724
Molecular FormulaC20H16BrN5O4
Molecular Weight470.28 g/mol
Exact Mass469.04
IUPAC Name5-bromo-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]furan-2-carboxamide
SMILESO=C(Nc1cc(-c2ccco2)nn1C1=NC(=O)C2CCCCC2=N1)c1ccc(Br)o1
InChIInChI=1S/C20H16BrN5O4/c21-16-8-7-15(30-16)19(28)23-17-10-13(14-6-3-9-29-14)25-26(17)20-22-12-5-2-1-4-11(12)18(27)24-20/h3,6-11H,1-2,4-5H2,(H,23,28)
InChIKeyCLNTZCFADUSDJD-UHFFFAOYSA-N
XLogP4.13
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]furan-2-carboxamide (CID 74798724) is 5-bromo-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]furan-2-carboxamide is O=C(Nc1cc(-c2ccco2)nn1C1=NC(=O)C2CCCCC2=N1)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]furan-2-carboxamide?
The InChIKey is CLNTZCFADUSDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O4/c21-16-8-7-15(30-16)19(28)23-17-10-13(14-6-3-9-29-14)25-26(17)20-22-12-5-2-1-4-11(12)18(27)24-20/h3,6-11H,1-2,4-5H2,(H,23,28).
What are the key properties of 5-bromo-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]furan-2-carboxamide?
5-bromo-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]furan-2-carboxamide has a molecular weight of 470.28 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 74798724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).