2-[3-(1-methylpyrazol-4-yl)-6-oxo-5H-pyrido[4,3-b]azepin-7-yl]propanoic acid

C16H16N4O3 — CID 130285689

IUPAC2-[3-(1-methylpyrazol-4-yl)-6-oxo-5H-pyrido[4,3-b]azepin-7-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc2c(c1=O)CC=C(c1cnn(C)c1)C=N2
InChIInChI=1S/C16H16N4O3/c1-10(16(22)23)20-6-5-14-13(15(20)21)4-3-11(7-17-14)12-8-18-19(2)9-12/h3,5-10H,4H2,1-2H3,(H,22,23)
InChIKeyCODMKIZWFUCIRU-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.57
Rot. Bonds3

About 2-[3-(1-methylpyrazol-4-yl)-6-oxo-5H-pyrido[4,3-b]azepin-7-yl]propanoic acid

2-[3-(1-methylpyrazol-4-yl)-6-oxo-5H-pyrido[4,3-b]azepin-7-yl]propanoic acid (PubChem CID 130285689) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[3-(1-methylpyrazol-4-yl)-6-oxo-5H-pyrido[4,3-b]azepin-7-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(1-methylpyrazol-4-yl)-6-oxo-5H-pyrido[4,3-b]azepin-7-yl]propanoic acid
PubChem CID130285689
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name2-[3-(1-methylpyrazol-4-yl)-6-oxo-5H-pyrido[4,3-b]azepin-7-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc2c(c1=O)CC=C(c1cnn(C)c1)C=N2
InChIInChI=1S/C16H16N4O3/c1-10(16(22)23)20-6-5-14-13(15(20)21)4-3-11(7-17-14)12-8-18-19(2)9-12/h3,5-10H,4H2,1-2H3,(H,22,23)
InChIKeyCODMKIZWFUCIRU-UHFFFAOYSA-N
XLogP1.57
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrazol-4-yl)-6-oxo-5H-pyrido[4,3-b]azepin-7-yl]propanoic acid?
The IUPAC name of 2-[3-(1-methylpyrazol-4-yl)-6-oxo-5H-pyrido[4,3-b]azepin-7-yl]propanoic acid (CID 130285689) is 2-[3-(1-methylpyrazol-4-yl)-6-oxo-5H-pyrido[4,3-b]azepin-7-yl]propanoic acid.
What is the SMILES notation for 2-[3-(1-methylpyrazol-4-yl)-6-oxo-5H-pyrido[4,3-b]azepin-7-yl]propanoic acid?
The canonical SMILES for 2-[3-(1-methylpyrazol-4-yl)-6-oxo-5H-pyrido[4,3-b]azepin-7-yl]propanoic acid is CC(C(=O)O)n1ccc2c(c1=O)CC=C(c1cnn(C)c1)C=N2.
What is the InChIKey of 2-[3-(1-methylpyrazol-4-yl)-6-oxo-5H-pyrido[4,3-b]azepin-7-yl]propanoic acid?
The InChIKey is CODMKIZWFUCIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-10(16(22)23)20-6-5-14-13(15(20)21)4-3-11(7-17-14)12-8-18-19(2)9-12/h3,5-10H,4H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-(1-methylpyrazol-4-yl)-6-oxo-5H-pyrido[4,3-b]azepin-7-yl]propanoic acid?
2-[3-(1-methylpyrazol-4-yl)-6-oxo-5H-pyrido[4,3-b]azepin-7-yl]propanoic acid has a molecular weight of 312.33 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrazol-4-yl)-6-oxo-5H-pyrido[4,3-b]azepin-7-yl]propanoic acid is sourced from PubChem (CID 130285689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).