2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid

C16H16N4O5 — CID 120696194

IUPAC2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)c2ccc3c(c2)OCC(=O)N3)cn1
InChIInChI=1S/C16H16N4O5/c1-16(2,15(23)24)20-7-10(6-17-20)18-14(22)9-3-4-11-12(5-9)25-8-13(21)19-11/h3-7H,8H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)
InChIKeyGJLGNGSTOKJPGZ-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.29
Rot. Bonds4

About 2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid (PubChem CID 120696194) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid
PubChem CID120696194
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)c2ccc3c(c2)OCC(=O)N3)cn1
InChIInChI=1S/C16H16N4O5/c1-16(2,15(23)24)20-7-10(6-17-20)18-14(22)9-3-4-11-12(5-9)25-8-13(21)19-11/h3-7H,8H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)
InChIKeyGJLGNGSTOKJPGZ-UHFFFAOYSA-N
XLogP1.29
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid with MolForge

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Related Compounds

2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697282
2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583
3-oxo-N-(1H-pyrazol-5-yl)-4H-1,4-benzoxazine-7-carboxamide
CID 61393673
2-methyl-2-[4-[(4-methylbenzoyl)amino]pyrazol-1-yl]propanoic acid
CID 120696431
3-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-1,4-benzoxazine-7-carboxamide
CID 30269288
2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120697124
2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696169
N-(3-methylsulfonylphenyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 27335225
N-(2-methyl-1,3-benzoxazol-5-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 26702181
N-[2-(2-cyanopropan-2-ylcarbamoyl)-4-pyridinyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 139348095
2-[4-[[4-(diethylcarbamoyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696513
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid (CID 120696194) is 2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)c2ccc3c(c2)OCC(=O)N3)cn1.
What is the InChIKey of 2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid?
The InChIKey is GJLGNGSTOKJPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-16(2,15(23)24)20-7-10(6-17-20)18-14(22)9-3-4-11-12(5-9)25-8-13(21)19-11/h3-7H,8H2,1-2H3,(H,18,22)(H,19,21)(H,23,24).
What are the key properties of 2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid has a molecular weight of 344.33 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120696194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).