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

C24H37N5O3 — CID 59495951

IUPAC1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1NC(C)C
InChIInChI=1S/C24H37N5O3/c1-14(2)26-21-19(13-25-29(21)7-6-23(4,5)28-15(3)30)22(31)27-20-17-8-16-9-18(20)12-24(32,10-16)11-17/h6-7,13-14,16-18,20,26,32H,8-12H2,1-5H3,(H,27,31)(H,28,30)/b7-6+
InChIKeyIKELYBURFGIDDI-VOTSOKGWSA-N
MW443.59 g/mol
LogP2.76
Rot. Bonds7

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

1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide (PubChem CID 59495951) has the molecular formula C24H37N5O3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide
PubChem CID59495951
Molecular FormulaC24H37N5O3
Molecular Weight443.59 g/mol
Exact Mass443.29
IUPAC Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1NC(C)C
InChIInChI=1S/C24H37N5O3/c1-14(2)26-21-19(13-25-29(21)7-6-23(4,5)28-15(3)30)22(31)27-20-17-8-16-9-18(20)12-24(32,10-16)11-17/h6-7,13-14,16-18,20,26,32H,8-12H2,1-5H3,(H,27,31)(H,28,30)/b7-6+
InChIKeyIKELYBURFGIDDI-VOTSOKGWSA-N
XLogP2.76
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide (CID 59495951) is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide is CC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1NC(C)C.
What is the InChIKey of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide?
The InChIKey is IKELYBURFGIDDI-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H37N5O3/c1-14(2)26-21-19(13-25-29(21)7-6-23(4,5)28-15(3)30)22(31)27-20-17-8-16-9-18(20)12-24(32,10-16)11-17/h6-7,13-14,16-18,20,26,32H,8-12H2,1-5H3,(H,27,31)(H,28,30)/b7-6+.
What are the key properties of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide?
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 2.76, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 59495951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).