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

C21H29BrN4O3 — CID 59495962

IUPAC1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1Br
InChIInChI=1S/C21H29BrN4O3/c1-12(27)25-20(2,3)4-5-26-18(22)16(11-23-26)19(28)24-17-14-6-13-7-15(17)10-21(29,8-13)9-14/h4-5,11,13-15,17,29H,6-10H2,1-3H3,(H,24,28)(H,25,27)/b5-4+
InChIKeyWBZOJWQTHRUQAW-SNAWJCMRSA-N
MW465.39 g/mol
LogP2.70
Rot. Bonds5

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

1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide (PubChem CID 59495962) has the molecular formula C21H29BrN4O3 and a molecular weight of 465.39 g/mol. Its IUPAC name is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide
PubChem CID59495962
Molecular FormulaC21H29BrN4O3
Molecular Weight465.39 g/mol
Exact Mass464.14
IUPAC Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1Br
InChIInChI=1S/C21H29BrN4O3/c1-12(27)25-20(2,3)4-5-26-18(22)16(11-23-26)19(28)24-17-14-6-13-7-15(17)10-21(29,8-13)9-14/h4-5,11,13-15,17,29H,6-10H2,1-3H3,(H,24,28)(H,25,27)/b5-4+
InChIKeyWBZOJWQTHRUQAW-SNAWJCMRSA-N
XLogP2.70
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide (CID 59495962) is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide is CC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1Br.
What is the InChIKey of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide?
The InChIKey is WBZOJWQTHRUQAW-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H29BrN4O3/c1-12(27)25-20(2,3)4-5-26-18(22)16(11-23-26)19(28)24-17-14-6-13-7-15(17)10-21(29,8-13)9-14/h4-5,11,13-15,17,29H,6-10H2,1-3H3,(H,24,28)(H,25,27)/b5-4+.
What are the key properties of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide?
1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide has a molecular weight of 465.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide is sourced from PubChem (CID 59495962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).