2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid

C15H15N3O4 — CID 167979936

IUPAC2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid
SMILESCC1Oc2ccc(-c3cn(C)nc3CC(=O)O)cc2NC1=O
InChIInChI=1S/C15H15N3O4/c1-8-15(21)16-12-5-9(3-4-13(12)22-8)10-7-18(2)17-11(10)6-14(19)20/h3-5,7-8H,6H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyDNSFYQMRLWIRIU-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.43
Rot. Bonds3

About 2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid

2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid (PubChem CID 167979936) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid
PubChem CID167979936
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid
SMILESCC1Oc2ccc(-c3cn(C)nc3CC(=O)O)cc2NC1=O
InChIInChI=1S/C15H15N3O4/c1-8-15(21)16-12-5-9(3-4-13(12)22-8)10-7-18(2)17-11(10)6-14(19)20/h3-5,7-8H,6H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyDNSFYQMRLWIRIU-UHFFFAOYSA-N
XLogP1.43
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid?
The IUPAC name of 2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid (CID 167979936) is 2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid is CC1Oc2ccc(-c3cn(C)nc3CC(=O)O)cc2NC1=O.
What is the InChIKey of 2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid?
The InChIKey is DNSFYQMRLWIRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-8-15(21)16-12-5-9(3-4-13(12)22-8)10-7-18(2)17-11(10)6-14(19)20/h3-5,7-8H,6H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid?
2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid has a molecular weight of 301.30 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-3-yl]acetic acid is sourced from PubChem (CID 167979936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).