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

C20H17ClN4O3 — CID 75795897

IUPACN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)Oc2ccccc2NC1=O
InChIInChI=1S/C20H17ClN4O3/c1-20(19(27)24-16-4-2-3-5-17(16)28-20)18(26)23-15-10-22-25(12-15)11-13-6-8-14(21)9-7-13/h2-10,12H,11H2,1H3,(H,23,26)(H,24,27)
InChIKeyRIAJLOVIRHKEJQ-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.31
Rot. Bonds4

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

N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75795897) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75795897
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC NameN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)Oc2ccccc2NC1=O
InChIInChI=1S/C20H17ClN4O3/c1-20(19(27)24-16-4-2-3-5-17(16)28-20)18(26)23-15-10-22-25(12-15)11-13-6-8-14(21)9-7-13/h2-10,12H,11H2,1H3,(H,23,26)(H,24,27)
InChIKeyRIAJLOVIRHKEJQ-UHFFFAOYSA-N
XLogP3.31
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.31
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

2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768233
N-(1-ethylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686389
N-(4-chloro-3-methylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795861
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-[(4-chlorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19407768
N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75770062
N-(1-benzylpyrazol-4-yl)-3-(4-chlorophenyl)propanamide
CID 35531704
(1R)-N-(1-benzylpyrazol-4-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 7770311
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 51717932
2-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795878
(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbohydrazide
CID 7091030
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526387

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75795897) is N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CC1(C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)Oc2ccccc2NC1=O.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is RIAJLOVIRHKEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-20(19(27)24-16-4-2-3-5-17(16)28-20)18(26)23-15-10-22-25(12-15)11-13-6-8-14(21)9-7-13/h2-10,12H,11H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 396.83 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75795897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).