2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C18H15ClN4O6 — CID 169406002

IUPAC2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C18H15ClN4O6/c1-29-11-3-2-8(4-9(11)6-23-7-10(19)5-21-23)12-13(17(25)26)15(20)22-16(24)14(12)18(27)28/h2-5,7H,6H2,1H3,(H,25,26)(H,27,28)(H3,20,22,24)
InChIKeyYRJOHJSBYAREMO-UHFFFAOYSA-N
MW418.79 g/mol
LogP1.93
Rot. Bonds6

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

2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406002) has the molecular formula C18H15ClN4O6 and a molecular weight of 418.79 g/mol. Its IUPAC name is 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406002
Molecular FormulaC18H15ClN4O6
Molecular Weight418.79 g/mol
Exact Mass418.07
IUPAC Name2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C18H15ClN4O6/c1-29-11-3-2-8(4-9(11)6-23-7-10(19)5-21-23)12-13(17(25)26)15(20)22-16(24)14(12)18(27)28/h2-5,7H,6H2,1H3,(H,25,26)(H,27,28)(H3,20,22,24)
InChIKeyYRJOHJSBYAREMO-UHFFFAOYSA-N
XLogP1.93
TPSA160.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.79
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406002) is 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1Cn1cc(Cl)cn1.
What is the InChIKey of 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is YRJOHJSBYAREMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O6/c1-29-11-3-2-8(4-9(11)6-23-7-10(19)5-21-23)12-13(17(25)26)15(20)22-16(24)14(12)18(27)28/h2-5,7H,6H2,1H3,(H,25,26)(H,27,28)(H3,20,22,24).
What are the key properties of 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 418.79 g/mol, XLogP of 1.93, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).