tert-butyl 2-[[5-(2,6-dimethoxyphenyl)-1-(4-methyl-2-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate

C37H47N3O5 — CID 169152469

IUPACtert-butyl 2-[[5-(2,6-dimethoxyphenyl)-1-(4-methyl-2-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)OC(C)(C)C)C3CC4CC(C3)CC2C4)nn1-c1ccc(C)cc1C(C)C
InChIInChI=1S/C37H47N3O5/c1-21(2)27-14-22(3)12-13-29(27)40-30(33-31(43-7)10-9-11-32(33)44-8)20-28(39-40)34(41)38-37(35(42)45-36(4,5)6)25-16-23-15-24(18-25)19-26(37)17-23/h9-14,20-21,23-26H,15-19H2,1-8H3,(H,38,41)
InChIKeyHPLNWLKXCGMVLY-UHFFFAOYSA-N
MW613.80 g/mol
LogP7.25
Rot. Bonds8

About tert-butyl 2-[[5-(2,6-dimethoxyphenyl)-1-(4-methyl-2-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate

tert-butyl 2-[[5-(2,6-dimethoxyphenyl)-1-(4-methyl-2-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate (PubChem CID 169152469) has the molecular formula C37H47N3O5 and a molecular weight of 613.80 g/mol. Its IUPAC name is tert-butyl 2-[[5-(2,6-dimethoxyphenyl)-1-(4-methyl-2-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(2,6-dimethoxyphenyl)-1-(4-methyl-2-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate
PubChem CID169152469
Molecular FormulaC37H47N3O5
Molecular Weight613.80 g/mol
Exact Mass613.35
IUPAC Nametert-butyl 2-[[5-(2,6-dimethoxyphenyl)-1-(4-methyl-2-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)OC(C)(C)C)C3CC4CC(C3)CC2C4)nn1-c1ccc(C)cc1C(C)C
InChIInChI=1S/C37H47N3O5/c1-21(2)27-14-22(3)12-13-29(27)40-30(33-31(43-7)10-9-11-32(33)44-8)20-28(39-40)34(41)38-37(35(42)45-36(4,5)6)25-16-23-15-24(18-25)19-26(37)17-23/h9-14,20-21,23-26H,15-19H2,1-8H3,(H,38,41)
InChIKeyHPLNWLKXCGMVLY-UHFFFAOYSA-N
XLogP7.25
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(2,6-dimethoxyphenyl)-1-(4-methyl-2-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate?
The IUPAC name of tert-butyl 2-[[5-(2,6-dimethoxyphenyl)-1-(4-methyl-2-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate (CID 169152469) is tert-butyl 2-[[5-(2,6-dimethoxyphenyl)-1-(4-methyl-2-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-(2,6-dimethoxyphenyl)-1-(4-methyl-2-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-(2,6-dimethoxyphenyl)-1-(4-methyl-2-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate is COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)OC(C)(C)C)C3CC4CC(C3)CC2C4)nn1-c1ccc(C)cc1C(C)C.
What is the InChIKey of tert-butyl 2-[[5-(2,6-dimethoxyphenyl)-1-(4-methyl-2-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate?
The InChIKey is HPLNWLKXCGMVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O5/c1-21(2)27-14-22(3)12-13-29(27)40-30(33-31(43-7)10-9-11-32(33)44-8)20-28(39-40)34(41)38-37(35(42)45-36(4,5)6)25-16-23-15-24(18-25)19-26(37)17-23/h9-14,20-21,23-26H,15-19H2,1-8H3,(H,38,41).
What are the key properties of tert-butyl 2-[[5-(2,6-dimethoxyphenyl)-1-(4-methyl-2-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate?
tert-butyl 2-[[5-(2,6-dimethoxyphenyl)-1-(4-methyl-2-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate has a molecular weight of 613.80 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(2,6-dimethoxyphenyl)-1-(4-methyl-2-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate is sourced from PubChem (CID 169152469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).