1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H29F3N4O2 — CID 70909078

IUPAC1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1C(F)(F)F
InChIInChI=1S/C22H29F3N4O2/c1-12(30)28-21(2,3)4-5-29-19(22(23,24)25)17(11-26-29)20(31)27-18-15-7-13-6-14(9-15)10-16(18)8-13/h4-5,11,13-16,18H,6-10H2,1-3H3,(H,27,31)(H,28,30)/b5-4+
InChIKeyKOGOSUGCXVKPON-SNAWJCMRSA-N
MW438.49 g/mol
LogP3.84
Rot. Bonds5

About 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 70909078) has the molecular formula C22H29F3N4O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID70909078
Molecular FormulaC22H29F3N4O2
Molecular Weight438.49 g/mol
Exact Mass438.22
IUPAC Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1C(F)(F)F
InChIInChI=1S/C22H29F3N4O2/c1-12(30)28-21(2,3)4-5-29-19(22(23,24)25)17(11-26-29)20(31)27-18-15-7-13-6-14(9-15)10-16(18)8-13/h4-5,11,13-16,18H,6-10H2,1-3H3,(H,27,31)(H,28,30)/b5-4+
InChIKeyKOGOSUGCXVKPON-SNAWJCMRSA-N
XLogP3.84
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 70909078) is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1C(F)(F)F.
What is the InChIKey of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KOGOSUGCXVKPON-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H29F3N4O2/c1-12(30)28-21(2,3)4-5-29-19(22(23,24)25)17(11-26-29)20(31)27-18-15-7-13-6-14(9-15)10-16(18)8-13/h4-5,11,13-16,18H,6-10H2,1-3H3,(H,27,31)(H,28,30)/b5-4+.
What are the key properties of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 70909078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).