1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide

C25H39N5O3 — CID 59496081

IUPAC1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide
SMILESCCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1NC(C)C
InChIInChI=1S/C25H39N5O3/c1-6-26-23(32)24(4,5)7-8-30-21(28-15(2)3)19(14-27-30)22(31)29-20-17-9-16-10-18(20)13-25(33,11-16)12-17/h7-8,14-18,20,28,33H,6,9-13H2,1-5H3,(H,26,32)(H,29,31)/b8-7+
InChIKeyIZOPURNMDOTIFV-BQYQJAHWSA-N
MW457.62 g/mol
LogP3.01
Rot. Bonds8

About 1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide

1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide (PubChem CID 59496081) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide
PubChem CID59496081
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC Name1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide
SMILESCCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1NC(C)C
InChIInChI=1S/C25H39N5O3/c1-6-26-23(32)24(4,5)7-8-30-21(28-15(2)3)19(14-27-30)22(31)29-20-17-9-16-10-18(20)13-25(33,11-16)12-17/h7-8,14-18,20,28,33H,6,9-13H2,1-5H3,(H,26,32)(H,29,31)/b8-7+
InChIKeyIZOPURNMDOTIFV-BQYQJAHWSA-N
XLogP3.01
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide (CID 59496081) is 1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide is CCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1NC(C)C.
What is the InChIKey of 1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide?
The InChIKey is IZOPURNMDOTIFV-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-6-26-23(32)24(4,5)7-8-30-21(28-15(2)3)19(14-27-30)22(31)29-20-17-9-16-10-18(20)13-25(33,11-16)12-17/h7-8,14-18,20,28,33H,6,9-13H2,1-5H3,(H,26,32)(H,29,31)/b8-7+.
What are the key properties of 1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide?
1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 3.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(propan-2-ylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 59496081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).