[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate

C22H30BrN5O4 — CID 59495849

IUPAC[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1Br
InChIInChI=1S/C22H30BrN5O4/c1-12(29)27-21(2,3)4-5-28-18(23)16(11-25-28)19(30)26-17-14-6-13-7-15(17)10-22(8-13,9-14)32-20(24)31/h4-5,11,13-15,17H,6-10H2,1-3H3,(H2,24,31)(H,26,30)(H,27,29)/b5-4+
InChIKeyWVZPQGSFMAYFCK-SNAWJCMRSA-N
MW508.42 g/mol
LogP2.80
Rot. Bonds6

About [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate

[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate (PubChem CID 59495849) has the molecular formula C22H30BrN5O4 and a molecular weight of 508.42 g/mol. Its IUPAC name is [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate.

Molecular Properties

Compound Name[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
PubChem CID59495849
Molecular FormulaC22H30BrN5O4
Molecular Weight508.42 g/mol
Exact Mass507.15
IUPAC Name[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1Br
InChIInChI=1S/C22H30BrN5O4/c1-12(29)27-21(2,3)4-5-28-18(23)16(11-25-28)19(30)26-17-14-6-13-7-15(17)10-22(8-13,9-14)32-20(24)31/h4-5,11,13-15,17H,6-10H2,1-3H3,(H2,24,31)(H,26,30)(H,27,29)/b5-4+
InChIKeyWVZPQGSFMAYFCK-SNAWJCMRSA-N
XLogP2.80
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The IUPAC name of [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate (CID 59495849) is [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate.
What is the SMILES notation for [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The canonical SMILES for [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate is CC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1Br.
What is the InChIKey of [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The InChIKey is WVZPQGSFMAYFCK-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H30BrN5O4/c1-12(29)27-21(2,3)4-5-28-18(23)16(11-25-28)19(30)26-17-14-6-13-7-15(17)10-22(8-13,9-14)32-20(24)31/h4-5,11,13-15,17H,6-10H2,1-3H3,(H2,24,31)(H,26,30)(H,27,29)/b5-4+.
What are the key properties of [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate has a molecular weight of 508.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromopyrazole-4-carbonyl]amino]-1-adamantyl] carbamate is sourced from PubChem (CID 59495849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).