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

C23H36N4O4 — CID 70846342

IUPACmethyl 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
SMILESCOC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC23CCC(C)(CC2)C3)c1OCC(C)C
InChIInChI=1S/C23H36N4O4/c1-16(2)14-31-19-17(18(28)25-23-9-7-22(5,15-23)8-10-23)13-24-27(19)12-11-21(3,4)26-20(29)30-6/h11-13,16H,7-10,14-15H2,1-6H3,(H,25,28)(H,26,29)/b12-11+
InChIKeyUOAUQAOGBWGZMA-VAWYXSNFSA-N
MW432.57 g/mol
LogP3.98
Rot. Bonds8

About 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

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 (PubChem CID 70846342) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID70846342
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Namemethyl 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
SMILESCOC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC23CCC(C)(CC2)C3)c1OCC(C)C
InChIInChI=1S/C23H36N4O4/c1-16(2)14-31-19-17(18(28)25-23-9-7-22(5,15-23)8-10-23)13-24-27(19)12-11-21(3,4)26-20(29)30-6/h11-13,16H,7-10,14-15H2,1-6H3,(H,25,28)(H,26,29)/b12-11+
InChIKeyUOAUQAOGBWGZMA-VAWYXSNFSA-N
XLogP3.98
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[(E)-4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 57765903
[(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate
CID 70936328
methyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 90929046
[(4S)-5-ethyl-4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-7-methyloctyl] carbamate
CID 117931358
methyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 25168141
methyl N-[(E)-4-[4-[(4-carbamoyl-1-bicyclo[2.2.1]heptanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 25168407
1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)-N-(3-prop-2-enyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide
CID 25168408
methyl N-[(E)-4-[4-[(3-carbamoyl-9-bicyclo[3.3.1]nonanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 25168409
methyl N-[(E)-2-methyl-4-[5-(2-methylpropoxy)-4-[[5-(propanoylamino)-2-adamantyl]carbamoyl]pyrazol-1-yl]but-3-en-2-yl]carbamate
CID 25168546
methyl N-[(E)-4-[4-[(3-cyano-9-bicyclo[3.3.1]nonanyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 25168957
methyl N-[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]carbamate
CID 25169489
N-[5-(acetamidomethyl)-2-adamantyl]-1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25169491

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC23CCC(C)(CC2)C3)c1OCC(C)C.
What is the InChIKey of 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?
The InChIKey is UOAUQAOGBWGZMA-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-16(2)14-31-19-17(18(28)25-23-9-7-22(5,15-23)8-10-23)13-24-27(19)12-11-21(3,4)26-20(29)30-6/h11-13,16H,7-10,14-15H2,1-6H3,(H,25,28)(H,26,29)/b12-11+.
What are the key properties of 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?
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 has a molecular weight of 432.57 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70846342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).