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

C25H42N4O4 — CID 25168141

IUPACmethyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2CCCCCCCCC2)c1OCC(C)C
InChIInChI=1S/C25H42N4O4/c1-19(2)18-33-23-21(17-26-29(23)16-15-25(3,4)28-24(31)32-5)22(30)27-20-13-11-9-7-6-8-10-12-14-20/h15-17,19-20H,6-14,18H2,1-5H3,(H,27,30)(H,28,31)/b16-15+
InChIKeyXZYHKDHTKOIBPI-FOCLMDBBSA-N
MW462.64 g/mol
LogP5.15
Rot. Bonds8

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

methyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (PubChem CID 25168141) has the molecular formula C25H42N4O4 and a molecular weight of 462.64 g/mol. Its IUPAC name is methyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
PubChem CID25168141
Molecular FormulaC25H42N4O4
Molecular Weight462.64 g/mol
Exact Mass462.32
IUPAC Namemethyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2CCCCCCCCC2)c1OCC(C)C
InChIInChI=1S/C25H42N4O4/c1-19(2)18-33-23-21(17-26-29(23)16-15-25(3,4)28-24(31)32-5)22(30)27-20-13-11-9-7-6-8-10-12-14-20/h15-17,19-20H,6-14,18H2,1-5H3,(H,27,30)(H,28,31)/b16-15+
InChIKeyXZYHKDHTKOIBPI-FOCLMDBBSA-N
XLogP5.15
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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)-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
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70846285
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
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
9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
CID 91472053
N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70909344
methyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate
CID 71069096
1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 91221779
ethyl 1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carboxylate
CID 91067381
[(2S)-2-[[1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate
CID 70909115

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (CID 25168141) is methyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is COC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2CCCCCCCCC2)c1OCC(C)C.
What is the InChIKey of methyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The InChIKey is XZYHKDHTKOIBPI-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H42N4O4/c1-19(2)18-33-23-21(17-26-29(23)16-15-25(3,4)28-24(31)32-5)22(30)27-20-13-11-9-7-6-8-10-12-14-20/h15-17,19-20H,6-14,18H2,1-5H3,(H,27,30)(H,28,31)/b16-15+.
What are the key properties of methyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
methyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate has a molecular weight of 462.64 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 25168141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).