methyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

C25H38N4O5 — CID 148518522

IUPACmethyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)c1OCC(C)C
InChIInChI=1S/C25H38N4O5/c1-16(2)14-34-21-19(13-26-29(21)7-6-23(3,4)28-22(31)33-5)20(30)27-24-9-17-8-18(10-24)12-25(32,11-17)15-24/h6-7,13,16-18,32H,8-12,14-15H2,1-5H3,(H,27,30)(H,28,31)/b7-6+
InChIKeyMNYAUBPRXZWUQA-VOTSOKGWSA-N
MW474.60 g/mol
LogP3.34
Rot. Bonds8

About methyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

methyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (PubChem CID 148518522) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is methyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
PubChem CID148518522
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC Namemethyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)c1OCC(C)C
InChIInChI=1S/C25H38N4O5/c1-16(2)14-34-21-19(13-26-29(21)7-6-23(3,4)28-22(31)33-5)20(30)27-24-9-17-8-18(10-24)12-25(32,11-17)15-24/h6-7,13,16-18,32H,8-12,14-15H2,1-5H3,(H,27,30)(H,28,31)/b7-6+
InChIKeyMNYAUBPRXZWUQA-VOTSOKGWSA-N
XLogP3.34
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[(E)-2-methyl-4-[4-[(4-methyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]but-3-en-2-yl]carbamate
CID 70846342
methyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 25168141
methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 91026860
methyl N-[(E)-4-[4-[[5-(carbamoyloxymethyl)-2-adamantyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 25168678
N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70909344
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168275
methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 74425164
N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 90961248
1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 91221779
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate
CID 25167608
ethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate
CID 91067381
1-[(E)-4-(ethylideneamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 163621025

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (CID 148518522) is methyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is COC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)c1OCC(C)C.
What is the InChIKey of methyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The InChIKey is MNYAUBPRXZWUQA-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-16(2)14-34-21-19(13-26-29(21)7-6-23(3,4)28-22(31)33-5)20(30)27-24-9-17-8-18(10-24)12-25(32,11-17)15-24/h6-7,13,16-18,32H,8-12,14-15H2,1-5H3,(H,27,30)(H,28,31)/b7-6+.
What are the key properties of methyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
methyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate has a molecular weight of 474.60 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-4-[4-[(3-hydroxy-1-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 148518522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).