2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C24H20N4O3 — CID 75795878

IUPAC2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)Nc2ccn(Cc3cccc4ccccc34)n2)Oc2ccccc2NC1=O
InChIInChI=1S/C24H20N4O3/c1-24(22(29)25-19-11-4-5-12-20(19)31-24)23(30)26-21-13-14-28(27-21)15-17-9-6-8-16-7-2-3-10-18(16)17/h2-14H,15H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyVIJFDSDDOSWTEC-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.81
Rot. Bonds4

About 2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide

2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75795878) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75795878
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)Nc2ccn(Cc3cccc4ccccc34)n2)Oc2ccccc2NC1=O
InChIInChI=1S/C24H20N4O3/c1-24(22(29)25-19-11-4-5-12-20(19)31-24)23(30)26-21-13-14-28(27-21)15-17-9-6-8-16-7-2-3-10-18(16)17/h2-14H,15H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyVIJFDSDDOSWTEC-UHFFFAOYSA-N
XLogP3.81
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.81
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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Related Compounds

N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795882
N-(1-ethylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686389
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]acetamide
CID 19398605
2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768233
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2-phenylacetamide
CID 19394819
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796110
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75796963
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795897
2-(3,5-dimethylpyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]acetamide
CID 19525858
N-(1-benzylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75767777
3-(1H-indol-3-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]propanamide
CID 19394803
N-ethyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686360

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75795878) is 2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CC1(C(=O)Nc2ccn(Cc3cccc4ccccc34)n2)Oc2ccccc2NC1=O.
What is the InChIKey of 2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is VIJFDSDDOSWTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-24(22(29)25-19-11-4-5-12-20(19)31-24)23(30)26-21-13-14-28(27-21)15-17-9-6-8-16-7-2-3-10-18(16)17/h2-14H,15H2,1H3,(H,25,29)(H,26,27,30).
What are the key properties of 2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75795878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).