N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C23H24N4O3 — CID 45496026

IUPACN-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1nn(CCc2ccccc2)c(C)c1NC(=O)C1(C)Oc2ccccc2NC1=O
InChIInChI=1S/C23H24N4O3/c1-15-20(16(2)27(26-15)14-13-17-9-5-4-6-10-17)25-22(29)23(3)21(28)24-18-11-7-8-12-19(18)30-23/h4-12H,13-14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyURUXOFYQSBIFFK-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.47
Rot. Bonds5

About N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 45496026) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID45496026
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1nn(CCc2ccccc2)c(C)c1NC(=O)C1(C)Oc2ccccc2NC1=O
InChIInChI=1S/C23H24N4O3/c1-15-20(16(2)27(26-15)14-13-17-9-5-4-6-10-17)25-22(29)23(3)21(28)24-18-11-7-8-12-19(18)30-23/h4-12H,13-14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyURUXOFYQSBIFFK-UHFFFAOYSA-N
XLogP3.47
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 45496026) is N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1nn(CCc2ccccc2)c(C)c1NC(=O)C1(C)Oc2ccccc2NC1=O.
What is the InChIKey of N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is URUXOFYQSBIFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15-20(16(2)27(26-15)14-13-17-9-5-4-6-10-17)25-22(29)23(3)21(28)24-18-11-7-8-12-19(18)30-23/h4-12H,13-14H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 45496026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).