4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid

C38H60N6O7 — CID 159976922

IUPAC4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
SMILESCC(C)COc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1C.CC(C)COc1c(C(=O)O)cnn1C.NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C19H29N3O3.C10H17NO.C9H14N2O3/c1-11(2)10-25-18-15(9-20-22(18)3)17(23)21-16-13-4-12-5-14(16)8-19(24,6-12)7-13;11-9-7-1-6-2-8(9)5-10(12,3-6)4-7;1-6(2)5-14-8-7(9(12)13)4-10-11(8)3/h9,11-14,16,24H,4-8,10H2,1-3H3,(H,21,23);6-9,12H,1-5,11H2;4,6H,5H2,1-3H3,(H,12,13)
InChIKeyOFGTWNUMBLQYJS-UHFFFAOYSA-N
MW712.93 g/mol
LogP4.16
Rot. Bonds9

About 4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid

4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid (PubChem CID 159976922) has the molecular formula C38H60N6O7 and a molecular weight of 712.93 g/mol. Its IUPAC name is 4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
PubChem CID159976922
Molecular FormulaC38H60N6O7
Molecular Weight712.93 g/mol
Exact Mass712.45
IUPAC Name4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
SMILESCC(C)COc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1C.CC(C)COc1c(C(=O)O)cnn1C.NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C19H29N3O3.C10H17NO.C9H14N2O3/c1-11(2)10-25-18-15(9-20-22(18)3)17(23)21-16-13-4-12-5-14(16)8-19(24,6-12)7-13;11-9-7-1-6-2-8(9)5-10(12,3-6)4-7;1-6(2)5-14-8-7(9(12)13)4-10-11(8)3/h9,11-14,16,24H,4-8,10H2,1-3H3,(H,21,23);6-9,12H,1-5,11H2;4,6H,5H2,1-3H3,(H,12,13)
InChIKeyOFGTWNUMBLQYJS-UHFFFAOYSA-N
XLogP4.16
TPSA186.98 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.93
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid?
The IUPAC name of 4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid (CID 159976922) is 4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid.
What is the SMILES notation for 4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid?
The canonical SMILES for 4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid is CC(C)COc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1C.CC(C)COc1c(C(=O)O)cnn1C.NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid?
The InChIKey is OFGTWNUMBLQYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.C10H17NO.C9H14N2O3/c1-11(2)10-25-18-15(9-20-22(18)3)17(23)21-16-13-4-12-5-14(16)8-19(24,6-12)7-13;11-9-7-1-6-2-8(9)5-10(12,3-6)4-7;1-6(2)5-14-8-7(9(12)13)4-10-11(8)3/h9,11-14,16,24H,4-8,10H2,1-3H3,(H,21,23);6-9,12H,1-5,11H2;4,6H,5H2,1-3H3,(H,12,13).
What are the key properties of 4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid?
4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid has a molecular weight of 712.93 g/mol, XLogP of 4.16, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid is sourced from PubChem (CID 159976922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).