2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C18H14N4O7 — CID 169407443

IUPAC2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOC(=O)c1ccn(-c2ccc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)cc2)n1
InChIInChI=1S/C18H14N4O7/c1-29-18(28)10-6-7-22(21-10)9-4-2-8(3-5-9)11-12(16(24)25)14(19)20-15(23)13(11)17(26)27/h2-7H,1H3,(H,24,25)(H,26,27)(H3,19,20,23)
InChIKeyMFYBZHMSXOFHCX-UHFFFAOYSA-N
MW398.33 g/mol
LogP0.99
Rot. Bonds5

About 2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407443) has the molecular formula C18H14N4O7 and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407443
Molecular FormulaC18H14N4O7
Molecular Weight398.33 g/mol
Exact Mass398.09
IUPAC Name2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOC(=O)c1ccn(-c2ccc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)cc2)n1
InChIInChI=1S/C18H14N4O7/c1-29-18(28)10-6-7-22(21-10)9-4-2-8(3-5-9)11-12(16(24)25)14(19)20-15(23)13(11)17(26)27/h2-7H,1H3,(H,24,25)(H,26,27)(H3,19,20,23)
InChIKeyMFYBZHMSXOFHCX-UHFFFAOYSA-N
XLogP0.99
TPSA177.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407443) is 2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COC(=O)c1ccn(-c2ccc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)cc2)n1.
What is the InChIKey of 2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is MFYBZHMSXOFHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O7/c1-29-18(28)10-6-7-22(21-10)9-4-2-8(3-5-9)11-12(16(24)25)14(19)20-15(23)13(11)17(26)27/h2-7H,1H3,(H,24,25)(H,26,27)(H3,19,20,23).
What are the key properties of 2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 398.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).