1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea

C15H17N5O3 — CID 78893267

IUPAC1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
SMILESCN(Cc1cnn(C)c1)C(=O)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C15H17N5O3/c1-19(7-10-6-16-20(2)8-10)15(22)17-11-3-4-12-13(5-11)23-9-14(21)18-12/h3-6,8H,7,9H2,1-2H3,(H,17,22)(H,18,21)
InChIKeyRPVQWWMOIRPYJE-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.41
Rot. Bonds3

About 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea

1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea (PubChem CID 78893267) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea.

Molecular Properties

Compound Name1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
PubChem CID78893267
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
SMILESCN(Cc1cnn(C)c1)C(=O)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C15H17N5O3/c1-19(7-10-6-16-20(2)8-10)15(22)17-11-3-4-12-13(5-11)23-9-14(21)18-12/h3-6,8H,7,9H2,1-2H3,(H,17,22)(H,18,21)
InChIKeyRPVQWWMOIRPYJE-UHFFFAOYSA-N
XLogP1.41
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651694
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893272
3-[6-(diethylamino)-3-pyridinyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 47041053
2-(1-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)quinoline-4-carboxamide
CID 46979487
1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893078
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 49120184
4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
CID 119704209
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyrrolidin-1-ylpropanamide
CID 110226362
1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea
CID 154754509
2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696194
N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyridine-2-carboxamide
CID 56587899
4-amino-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide;hydrochloride
CID 119279086

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The IUPAC name of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea (CID 78893267) is 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea.
What is the SMILES notation for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The canonical SMILES for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea is CN(Cc1cnn(C)c1)C(=O)Nc1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The InChIKey is RPVQWWMOIRPYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-19(7-10-6-16-20(2)8-10)15(22)17-11-3-4-12-13(5-11)23-9-14(21)18-12/h3-6,8H,7,9H2,1-2H3,(H,17,22)(H,18,21).
What are the key properties of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea has a molecular weight of 315.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea is sourced from PubChem (CID 78893267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).