1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C29H29N3O5 — CID 90644394

IUPAC1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1cccc2ccccc12
InChIInChI=1S/C29H29N3O5/c1-36-24-14-9-15-25(37-2)26(24)23-18-21(27(33)30-29(28(34)35)16-6-3-7-17-29)31-32(23)22-13-8-11-19-10-4-5-12-20(19)22/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyBTEJVDICTLPRLK-UHFFFAOYSA-N
MW499.57 g/mol
LogP5.23
Rot. Bonds7

About 1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 90644394) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID90644394
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1cccc2ccccc12
InChIInChI=1S/C29H29N3O5/c1-36-24-14-9-15-25(37-2)26(24)23-18-21(27(33)30-29(28(34)35)16-6-3-7-17-29)31-32(23)22-13-8-11-19-10-4-5-12-20(19)22/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyBTEJVDICTLPRLK-UHFFFAOYSA-N
XLogP5.23
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 90644394) is 1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1cccc2ccccc12.
What is the InChIKey of 1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is BTEJVDICTLPRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-36-24-14-9-15-25(37-2)26(24)23-18-21(27(33)30-29(28(34)35)16-6-3-7-17-29)31-32(23)22-13-8-11-19-10-4-5-12-20(19)22/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 499.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90644394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).