N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C21H19FN4O3 — CID 75796110

IUPACN-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccn(Cc3cccc(F)c3)n1)O2
InChIInChI=1S/C21H19FN4O3/c1-13-6-7-17-16(10-13)23-19(27)21(2,29-17)20(28)24-18-8-9-26(25-18)12-14-4-3-5-15(22)11-14/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyNOKMJKFLXWFVQP-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.11
Rot. Bonds4

About N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796110) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796110
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC NameN-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccn(Cc3cccc(F)c3)n1)O2
InChIInChI=1S/C21H19FN4O3/c1-13-6-7-17-16(10-13)23-19(27)21(2,29-17)20(28)24-18-8-9-26(25-18)12-14-4-3-5-15(22)11-14/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyNOKMJKFLXWFVQP-UHFFFAOYSA-N
XLogP3.11
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.11
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-[(3-fluorophenyl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686412
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
2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795878
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19404982
3-fluoro-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284554
6-chloro-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796411
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylfuran-3-carboxamide
CID 35274293
6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730086
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19407415
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 19407437
1-[(2,5-dimethylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19272941

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75796110) is N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccn(Cc3cccc(F)c3)n1)O2.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is NOKMJKFLXWFVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-6-7-17-16(10-13)23-19(27)21(2,29-17)20(28)24-18-8-9-26(25-18)12-14-4-3-5-15(22)11-14/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).