ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate

C26H39N3O4 — CID 91270434

IUPACethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
SMILESCCOC(=O)C(C)(C)C=Cn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C
InChIInChI=1S/C26H39N3O4/c1-6-32-25(31)26(4,5)7-8-29-24(33-15-16(2)3)21(14-27-29)23(30)28-22-19-10-17-9-18(12-19)13-20(22)11-17/h7-8,14,16-20,22H,6,9-13,15H2,1-5H3,(H,28,30)
InChIKeyABRWMTNENSGSIX-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.53
Rot. Bonds9

About ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate

ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate (PubChem CID 91270434) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
PubChem CID91270434
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Nameethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
SMILESCCOC(=O)C(C)(C)C=Cn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C
InChIInChI=1S/C26H39N3O4/c1-6-32-25(31)26(4,5)7-8-29-24(33-15-16(2)3)21(14-27-29)23(30)28-22-19-10-17-9-18(12-19)13-20(22)11-17/h7-8,14,16-20,22H,6,9-13,15H2,1-5H3,(H,28,30)
InChIKeyABRWMTNENSGSIX-UHFFFAOYSA-N
XLogP4.53
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
CID 70992860
N-(2-adamantyl)-1-[3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 91001379
N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70909344
N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 90961248
1-[(E)-4-(ethylideneamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 163621025
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168275
1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 91221779
methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 91026860
[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 91592971
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
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
[4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 74425001

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate?
The IUPAC name of ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate (CID 91270434) is ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate.
What is the SMILES notation for ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate?
The canonical SMILES for ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate is CCOC(=O)C(C)(C)C=Cn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C.
What is the InChIKey of ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate?
The InChIKey is ABRWMTNENSGSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-6-32-25(31)26(4,5)7-8-29-24(33-15-16(2)3)21(14-27-29)23(30)28-22-19-10-17-9-18(12-19)13-20(22)11-17/h7-8,14,16-20,22H,6,9-13,15H2,1-5H3,(H,28,30).
What are the key properties of ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate?
ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate has a molecular weight of 457.62 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate is sourced from PubChem (CID 91270434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).