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

C21H28BrFN4O2 — CID 59495949

IUPAC1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1Br
InChIInChI=1S/C21H28BrFN4O2/c1-12(28)26-20(2,3)4-5-27-18(22)16(11-24-27)19(29)25-17-14-6-13-7-15(17)10-21(23,8-13)9-14/h4-5,11,13-15,17H,6-10H2,1-3H3,(H,25,29)(H,26,28)/b5-4+
InChIKeyMJBDBYWSWJXZOR-SNAWJCMRSA-N
MW467.38 g/mol
LogP3.68
Rot. Bonds5

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

1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide (PubChem CID 59495949) has the molecular formula C21H28BrFN4O2 and a molecular weight of 467.38 g/mol. Its IUPAC name is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide
PubChem CID59495949
Molecular FormulaC21H28BrFN4O2
Molecular Weight467.38 g/mol
Exact Mass466.14
IUPAC Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1Br
InChIInChI=1S/C21H28BrFN4O2/c1-12(28)26-20(2,3)4-5-27-18(22)16(11-24-27)19(29)25-17-14-6-13-7-15(17)10-21(23,8-13)9-14/h4-5,11,13-15,17H,6-10H2,1-3H3,(H,25,29)(H,26,28)/b5-4+
InChIKeyMJBDBYWSWJXZOR-SNAWJCMRSA-N
XLogP3.68
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-adamantyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 844723
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 70909078
N-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 70909139
1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide
CID 70909352
1-(3-acetamido-3-methylbut-1-enyl)-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide
CID 72307600
N-(5-fluoro-2-adamantyl)-1-methylpyrazole-4-carboxamide
CID 157291845
1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide
CID 163683063
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 59495849
1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide
CID 59495962
[4-[[1-(3-Acetamido-3-methylbut-1-enyl)-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 72307511
1-(3-acetamido-3-methylbut-1-enyl)-5-bromo-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide
CID 72307611
N-(5-acetamido-2-adamantyl)-1-butylpyrazole-4-carboxamide
CID 158353779

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide (CID 59495949) is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide is CC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1Br.
What is the InChIKey of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide?
The InChIKey is MJBDBYWSWJXZOR-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H28BrFN4O2/c1-12(28)26-20(2,3)4-5-27-18(22)16(11-24-27)19(29)25-17-14-6-13-7-15(17)10-21(23,8-13)9-14/h4-5,11,13-15,17H,6-10H2,1-3H3,(H,25,29)(H,26,28)/b5-4+.
What are the key properties of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide?
1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide has a molecular weight of 467.38 g/mol, XLogP of 3.68, 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]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide is sourced from PubChem (CID 59495949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).