2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid

C30H28N2O5 — CID 174817120

IUPAC2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(-n2ccc(C3CC3)n2)ccc1OCc1c(C)cccc1-c1c(C(=O)O)ccc(C)c1C(=O)O
InChIInChI=1S/C30H28N2O5/c1-17-5-4-6-22(28-23(29(33)34)11-7-18(2)27(28)30(35)36)24(17)16-37-26-12-10-21(15-19(26)3)32-14-13-25(31-32)20-8-9-20/h4-7,10-15,20H,8-9,16H2,1-3H3,(H,33,34)(H,35,36)
InChIKeySEEFNIWELBCHIZ-UHFFFAOYSA-N
MW496.56 g/mol
LogP6.32
Rot. Bonds8

About 2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid

2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174817120) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid
PubChem CID174817120
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(-n2ccc(C3CC3)n2)ccc1OCc1c(C)cccc1-c1c(C(=O)O)ccc(C)c1C(=O)O
InChIInChI=1S/C30H28N2O5/c1-17-5-4-6-22(28-23(29(33)34)11-7-18(2)27(28)30(35)36)24(17)16-37-26-12-10-21(15-19(26)3)32-14-13-25(31-32)20-8-9-20/h4-7,10-15,20H,8-9,16H2,1-3H3,(H,33,34)(H,35,36)
InChIKeySEEFNIWELBCHIZ-UHFFFAOYSA-N
XLogP6.32
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid (CID 174817120) is 2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid is Cc1cc(-n2ccc(C3CC3)n2)ccc1OCc1c(C)cccc1-c1c(C(=O)O)ccc(C)c1C(=O)O.
What is the InChIKey of 2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is SEEFNIWELBCHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-17-5-4-6-22(28-23(29(33)34)11-7-18(2)27(28)30(35)36)24(17)16-37-26-12-10-21(15-19(26)3)32-14-13-25(31-32)20-8-9-20/h4-7,10-15,20H,8-9,16H2,1-3H3,(H,33,34)(H,35,36).
What are the key properties of 2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid?
2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 496.56 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(3-cyclopropylpyrazol-1-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174817120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).