2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide

C22H20N6O5 — CID 55503074

IUPAC2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
SMILESCCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C22H20N6O5/c1-3-25-21(30)17-6-4-5-7-18(17)26(22(25)31)13-20(29)23-19-12-14(2)24-27(19)15-8-10-16(11-9-15)28(32)33/h4-12H,3,13H2,1-2H3,(H,23,29)
InChIKeyITSAGHPLNUSBTH-UHFFFAOYSA-N
MW448.44 g/mol
LogP2.22
Rot. Bonds6

About 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide

2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide (PubChem CID 55503074) has the molecular formula C22H20N6O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
PubChem CID55503074
Molecular FormulaC22H20N6O5
Molecular Weight448.44 g/mol
Exact Mass448.15
IUPAC Name2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
SMILESCCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C22H20N6O5/c1-3-25-21(30)17-6-4-5-7-18(17)26(22(25)31)13-20(29)23-19-12-14(2)24-27(19)15-8-10-16(11-9-15)28(32)33/h4-12H,3,13H2,1-2H3,(H,23,29)
InChIKeyITSAGHPLNUSBTH-UHFFFAOYSA-N
XLogP2.22
TPSA134.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide?
The IUPAC name of 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide (CID 55503074) is 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide is CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide?
The InChIKey is ITSAGHPLNUSBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5/c1-3-25-21(30)17-6-4-5-7-18(17)26(22(25)31)13-20(29)23-19-12-14(2)24-27(19)15-8-10-16(11-9-15)28(32)33/h4-12H,3,13H2,1-2H3,(H,23,29).
What are the key properties of 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide?
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide has a molecular weight of 448.44 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 55503074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).