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

C25H21BrN4O8 — CID 169406606

IUPAC2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H21BrN4O8/c1-29-14(20(26)23(32)30(29)13-6-4-3-5-7-13)11-38-15-9-8-12(10-16(15)37-2)17-18(24(33)34)21(27)28-22(31)19(17)25(35)36/h3-10H,11H2,1-2H3,(H,33,34)(H,35,36)(H3,27,28,31)
InChIKeySKOIGXUSJWJIIP-UHFFFAOYSA-N
MW585.37 g/mol
LogP2.86
Rot. Bonds8

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

2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406606) has the molecular formula C25H21BrN4O8 and a molecular weight of 585.37 g/mol. Its IUPAC name is 2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406606
Molecular FormulaC25H21BrN4O8
Molecular Weight585.37 g/mol
Exact Mass584.05
IUPAC Name2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H21BrN4O8/c1-29-14(20(26)23(32)30(29)13-6-4-3-5-7-13)11-38-15-9-8-12(10-16(15)37-2)17-18(24(33)34)21(27)28-22(31)19(17)25(35)36/h3-10H,11H2,1-2H3,(H,33,34)(H,35,36)(H3,27,28,31)
InChIKeySKOIGXUSJWJIIP-UHFFFAOYSA-N
XLogP2.86
TPSA178.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.37
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-4-[3,4-bis(phenylmethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405035
2-amino-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406396
2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406741
2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 168592485
2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407191
2-amino-4-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406136
2-amino-4-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406640
2-amino-4-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406033
2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407170
[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168535385
2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione
CID 4174756
2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407313

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406606) is 2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is SKOIGXUSJWJIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O8/c1-29-14(20(26)23(32)30(29)13-6-4-3-5-7-13)11-38-15-9-8-12(10-16(15)37-2)17-18(24(33)34)21(27)28-22(31)19(17)25(35)36/h3-10H,11H2,1-2H3,(H,33,34)(H,35,36)(H3,27,28,31).
What are the key properties of 2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 585.37 g/mol, XLogP of 2.86, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).