(2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide

C21H20N4O4 — CID 100819808

IUPAC(2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
SMILESCc1cn(-c2ccccc2)nc1O[C@@H](C)C(=O)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C21H20N4O4/c1-13-11-25(16-6-4-3-5-7-16)24-21(13)29-14(2)20(27)22-15-8-9-17-18(10-15)28-12-19(26)23-17/h3-11,14H,12H2,1-2H3,(H,22,27)(H,23,26)/t14-/m0/s1
InChIKeyPAZROZFCHJSZBZ-AWEZNQCLSA-N
MW392.42 g/mol
LogP2.92
Rot. Bonds5

About (2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide

(2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide (PubChem CID 100819808) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is (2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
PubChem CID100819808
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name(2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
SMILESCc1cn(-c2ccccc2)nc1O[C@@H](C)C(=O)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C21H20N4O4/c1-13-11-25(16-6-4-3-5-7-16)24-21(13)29-14(2)20(27)22-15-8-9-17-18(10-15)28-12-19(26)23-17/h3-11,14H,12H2,1-2H3,(H,22,27)(H,23,26)/t14-/m0/s1
InChIKeyPAZROZFCHJSZBZ-AWEZNQCLSA-N
XLogP2.92
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxypropanoyl]amino]benzamide
CID 100819794
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(2R)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-pyridin-2-ylpropanamide
CID 100819781
(2S)-2-(2-methoxyphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
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N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyrrolidin-1-ylpropanamide
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2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(2-methylpropyl)propanamide
CID 102552852
(2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(2-methylpropyl)propanamide
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1-[1-(2-methylphenyl)ethyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
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(2R)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(4-fluorophenyl)propanamide
CID 100830093
2-(4-fluorophenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 17011277
1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893280
(2R)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-prop-2-enylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide?
The IUPAC name of (2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide (CID 100819808) is (2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide?
The canonical SMILES for (2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide is Cc1cn(-c2ccccc2)nc1O[C@@H](C)C(=O)Nc1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of (2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide?
The InChIKey is PAZROZFCHJSZBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13-11-25(16-6-4-3-5-7-16)24-21(13)29-14(2)20(27)22-15-8-9-17-18(10-15)28-12-19(26)23-17/h3-11,14H,12H2,1-2H3,(H,22,27)(H,23,26)/t14-/m0/s1.
What are the key properties of (2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide?
(2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide has a molecular weight of 392.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide is sourced from PubChem (CID 100819808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).