1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C28H27N3O4 — CID 90644395

IUPAC1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1cccc2ccccc12
InChIInChI=1S/C28H27N3O4/c1-35-25-15-6-5-13-21(25)24-18-22(26(32)29-28(27(33)34)16-7-2-8-17-28)30-31(24)23-14-9-11-19-10-3-4-12-20(19)23/h3-6,9-15,18H,2,7-8,16-17H2,1H3,(H,29,32)(H,33,34)
InChIKeyUKFLNHDJXNJYAM-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.22
Rot. Bonds6

About 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 90644395) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID90644395
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1cccc2ccccc12
InChIInChI=1S/C28H27N3O4/c1-35-25-15-6-5-13-21(25)24-18-22(26(32)29-28(27(33)34)16-7-2-8-17-28)30-31(24)23-14-9-11-19-10-3-4-12-20(19)23/h3-6,9-15,18H,2,7-8,16-17H2,1H3,(H,29,32)(H,33,34)
InChIKeyUKFLNHDJXNJYAM-UHFFFAOYSA-N
XLogP5.22
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 90644395) is 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is COc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1cccc2ccccc12.
What is the InChIKey of 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is UKFLNHDJXNJYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-35-25-15-6-5-13-21(25)24-18-22(26(32)29-28(27(33)34)16-7-2-8-17-28)30-31(24)23-14-9-11-19-10-3-4-12-20(19)23/h3-6,9-15,18H,2,7-8,16-17H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 469.54 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90644395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).