4-(1,5-diphenylpyrazol-3-yl)naphthalene-1,8-dicarboxylic acid

C27H18N2O4 — CID 1047002

IUPAC4-(1,5-diphenylpyrazol-3-yl)naphthalene-1,8-dicarboxylic acid
SMILESO=C(O)c1cccc2c(-c3cc(-c4ccccc4)n(-c4ccccc4)n3)ccc(C(=O)O)c12
InChIInChI=1S/C27H18N2O4/c30-26(31)21-13-7-12-20-19(14-15-22(25(20)21)27(32)33)23-16-24(17-8-3-1-4-9-17)29(28-23)18-10-5-2-6-11-18/h1-16H,(H,30,31)(H,32,33)
InChIKeyVKRLGZYZZFLGSE-UHFFFAOYSA-N
MW434.45 g/mol
LogP5.76
Rot. Bonds5

About 4-(1,5-diphenylpyrazol-3-yl)naphthalene-1,8-dicarboxylic acid

4-(1,5-diphenylpyrazol-3-yl)naphthalene-1,8-dicarboxylic acid (PubChem CID 1047002) has the molecular formula C27H18N2O4 and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-(1,5-diphenylpyrazol-3-yl)naphthalene-1,8-dicarboxylic acid.

Molecular Properties

Compound Name4-(1,5-diphenylpyrazol-3-yl)naphthalene-1,8-dicarboxylic acid
PubChem CID1047002
Molecular FormulaC27H18N2O4
Molecular Weight434.45 g/mol
Exact Mass434.13
IUPAC Name4-(1,5-diphenylpyrazol-3-yl)naphthalene-1,8-dicarboxylic acid
SMILESO=C(O)c1cccc2c(-c3cc(-c4ccccc4)n(-c4ccccc4)n3)ccc(C(=O)O)c12
InChIInChI=1S/C27H18N2O4/c30-26(31)21-13-7-12-20-19(14-15-22(25(20)21)27(32)33)23-16-24(17-8-3-1-4-9-17)29(28-23)18-10-5-2-6-11-18/h1-16H,(H,30,31)(H,32,33)
InChIKeyVKRLGZYZZFLGSE-UHFFFAOYSA-N
XLogP5.76
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(4-Methylsulfonylphenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-3-yl]benzoic acid
CID 127052429
4-(1,7,7,10,10-Pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
CID 10364473
4-(1-Benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
CID 10458303
4-[5-(8-phenylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 15491152
4-[5-(3,5-Ditert-butylphenyl)-1-[4-(dimethylcarbamoyl)phenyl]pyrazol-3-yl]benzoic acid
CID 89555356
4-[1-(4-Carbamoylphenyl)-5-(3,5-di-tert-butylphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 89555359
4-(2,7,7,10,10-Pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
CID 10387105
2''-(5-Ethyl-3,4-diphenyl-pyrazol-1-yl)-biphenyl-3-carboxylic acid
CID 44441314
2-[5-Methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-3-phenylpyrazol-4-yl]acetic acid
CID 58071682
2-[3-Methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid
CID 58071703
US10196354, Example 1M
CID 73297001
US10196354, Example 1P
CID 73297167

Frequently Asked Questions

What is the IUPAC name of 4-(1,5-diphenylpyrazol-3-yl)naphthalene-1,8-dicarboxylic acid?
The IUPAC name of 4-(1,5-diphenylpyrazol-3-yl)naphthalene-1,8-dicarboxylic acid (CID 1047002) is 4-(1,5-diphenylpyrazol-3-yl)naphthalene-1,8-dicarboxylic acid.
What is the SMILES notation for 4-(1,5-diphenylpyrazol-3-yl)naphthalene-1,8-dicarboxylic acid?
The canonical SMILES for 4-(1,5-diphenylpyrazol-3-yl)naphthalene-1,8-dicarboxylic acid is O=C(O)c1cccc2c(-c3cc(-c4ccccc4)n(-c4ccccc4)n3)ccc(C(=O)O)c12.
What is the InChIKey of 4-(1,5-diphenylpyrazol-3-yl)naphthalene-1,8-dicarboxylic acid?
The InChIKey is VKRLGZYZZFLGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O4/c30-26(31)21-13-7-12-20-19(14-15-22(25(20)21)27(32)33)23-16-24(17-8-3-1-4-9-17)29(28-23)18-10-5-2-6-11-18/h1-16H,(H,30,31)(H,32,33).
What are the key properties of 4-(1,5-diphenylpyrazol-3-yl)naphthalene-1,8-dicarboxylic acid?
4-(1,5-diphenylpyrazol-3-yl)naphthalene-1,8-dicarboxylic acid has a molecular weight of 434.45 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-diphenylpyrazol-3-yl)naphthalene-1,8-dicarboxylic acid is sourced from PubChem (CID 1047002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).