N-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide

C26H34N4O2 — CID 68743552

IUPACN-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide
SMILESCC1CN(c2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn2-c2ccccc2)CC(C)O1
InChIInChI=1S/C26H34N4O2/c1-17-15-29(16-18(2)32-17)25-23(14-27-30(25)22-6-4-3-5-7-22)24(31)28-26-11-19-8-20(12-26)10-21(9-19)13-26/h3-7,14,17-21H,8-13,15-16H2,1-2H3,(H,28,31)
InChIKeyBSXLYRSZDUVVGE-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.18
Rot. Bonds4

About N-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide

N-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide (PubChem CID 68743552) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide
PubChem CID68743552
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC NameN-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide
SMILESCC1CN(c2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn2-c2ccccc2)CC(C)O1
InChIInChI=1S/C26H34N4O2/c1-17-15-29(16-18(2)32-17)25-23(14-27-30(25)22-6-4-3-5-7-22)24(31)28-26-11-19-8-20(12-26)10-21(9-19)13-26/h3-7,14,17-21H,8-13,15-16H2,1-2H3,(H,28,31)
InChIKeyBSXLYRSZDUVVGE-UHFFFAOYSA-N
XLogP4.18
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide (CID 68743552) is N-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide is CC1CN(c2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn2-c2ccccc2)CC(C)O1.
What is the InChIKey of N-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is BSXLYRSZDUVVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-17-15-29(16-18(2)32-17)25-23(14-27-30(25)22-6-4-3-5-7-22)24(31)28-26-11-19-8-20(12-26)10-21(9-19)13-26/h3-7,14,17-21H,8-13,15-16H2,1-2H3,(H,28,31).
What are the key properties of N-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide?
N-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-5-(2,6-dimethylmorpholin-4-yl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 68743552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).