4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid

C23H33N3O4 — CID 90902228

IUPAC4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid
SMILESCC(=CCn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C)C(=O)O
InChIInChI=1S/C23H33N3O4/c1-13(2)12-30-22-19(11-24-26(22)5-4-14(3)23(28)29)21(27)25-20-17-7-15-6-16(9-17)10-18(20)8-15/h4,11,13,15-18,20H,5-10,12H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyWIRXGOWPGDKYER-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.50
Rot. Bonds8

About 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid

4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid (PubChem CID 90902228) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid
PubChem CID90902228
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid
SMILESCC(=CCn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C)C(=O)O
InChIInChI=1S/C23H33N3O4/c1-13(2)12-30-22-19(11-24-26(22)5-4-14(3)23(28)29)21(27)25-20-17-7-15-6-16(9-17)10-18(20)8-15/h4,11,13,15-18,20H,5-10,12H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyWIRXGOWPGDKYER-UHFFFAOYSA-N
XLogP3.50
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methyl-4-oxobut-2-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid;(E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-enoic acid;bis(tert-butyl N-(2-aminoethyl)carbamate);ethyl (E)-4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoate;dihydrochloride
CID 159938154
1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168410
ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
CID 91270434
N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70909344
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)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride
CID 162318939
4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
CID 159976922
methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 91026860
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
N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 90961248
[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 91592971

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid (CID 90902228) is 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid is CC(=CCn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1OCC(C)C)C(=O)O.
What is the InChIKey of 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid?
The InChIKey is WIRXGOWPGDKYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-13(2)12-30-22-19(11-24-26(22)5-4-14(3)23(28)29)21(27)25-20-17-7-15-6-16(9-17)10-18(20)8-15/h4,11,13,15-18,20H,5-10,12H2,1-3H3,(H,25,27)(H,28,29).
What are the key properties of 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid?
4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid has a molecular weight of 415.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 90902228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).