4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid

C29H27N3O6 — CID 174778996

IUPAC4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid
SMILESCc1cc(-c2nn(C)c(C(N)=O)c2C)ccc1OCc1ccccc1Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C29H27N3O6/c1-16-12-20(25-17(2)26(27(30)33)32(3)31-25)10-11-24(16)38-15-22-7-5-4-6-18(22)13-19-8-9-21(28(34)35)14-23(19)29(36)37/h4-12,14H,13,15H2,1-3H3,(H2,30,33)(H,34,35)(H,36,37)
InChIKeyBXBUOECNUUZJRI-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.37
Rot. Bonds9

About 4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid

4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid (PubChem CID 174778996) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is 4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid
PubChem CID174778996
Molecular FormulaC29H27N3O6
Molecular Weight513.55 g/mol
Exact Mass513.19
IUPAC Name4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid
SMILESCc1cc(-c2nn(C)c(C(N)=O)c2C)ccc1OCc1ccccc1Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C29H27N3O6/c1-16-12-20(25-17(2)26(27(30)33)32(3)31-25)10-11-24(16)38-15-22-7-5-4-6-18(22)13-19-8-9-21(28(34)35)14-23(19)29(36)37/h4-12,14H,13,15H2,1-3H3,(H2,30,33)(H,34,35)(H,36,37)
InChIKeyBXBUOECNUUZJRI-UHFFFAOYSA-N
XLogP4.37
TPSA144.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid (CID 174778996) is 4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid is Cc1cc(-c2nn(C)c(C(N)=O)c2C)ccc1OCc1ccccc1Cc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is BXBUOECNUUZJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6/c1-16-12-20(25-17(2)26(27(30)33)32(3)31-25)10-11-24(16)38-15-22-7-5-4-6-18(22)13-19-8-9-21(28(34)35)14-23(19)29(36)37/h4-12,14H,13,15H2,1-3H3,(H2,30,33)(H,34,35)(H,36,37).
What are the key properties of 4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid?
4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 513.55 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174778996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).