2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

C34H34N4O6 — CID 15291988

IUPAC2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(N)=O)c2ccccc12
InChIInChI=1S/C34H34N4O6/c1-43-28-8-5-9-29(44-2)30(28)27-17-25(37-38(27)26-11-10-24(31(35)39)22-6-3-4-7-23(22)26)32(40)36-34(33(41)42)20-13-18-12-19(15-20)16-21(34)14-18/h3-11,17-21H,12-16H2,1-2H3,(H2,35,39)(H,36,40)(H,41,42)
InChIKeyKHIKBNPVQUURSH-UHFFFAOYSA-N
MW594.67 g/mol
LogP4.82
Rot. Bonds8

About 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 15291988) has the molecular formula C34H34N4O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID15291988
Molecular FormulaC34H34N4O6
Molecular Weight594.67 g/mol
Exact Mass594.25
IUPAC Name2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(N)=O)c2ccccc12
InChIInChI=1S/C34H34N4O6/c1-43-28-8-5-9-29(44-2)30(28)27-17-25(37-38(27)26-11-10-24(31(35)39)22-6-3-4-7-23(22)26)32(40)36-34(33(41)42)20-13-18-12-19(15-20)16-21(34)14-18/h3-11,17-21H,12-16H2,1-2H3,(H2,35,39)(H,36,40)(H,41,42)
InChIKeyKHIKBNPVQUURSH-UHFFFAOYSA-N
XLogP4.82
TPSA145.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (CID 15291988) is 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(N)=O)c2ccccc12.
What is the InChIKey of 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is KHIKBNPVQUURSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O6/c1-43-28-8-5-9-29(44-2)30(28)27-17-25(37-38(27)26-11-10-24(31(35)39)22-6-3-4-7-23(22)26)32(40)36-34(33(41)42)20-13-18-12-19(15-20)16-21(34)14-18/h3-11,17-21H,12-16H2,1-2H3,(H2,35,39)(H,36,40)(H,41,42).
What are the key properties of 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 594.67 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 15291988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).