N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide

C25H38N4O5 — CID 90961248

IUPACN-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
SMILESCONC(=O)C(C)(C)C=Cn1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1OCC(C)C
InChIInChI=1S/C25H38N4O5/c1-15(2)14-34-22-19(13-26-29(22)7-6-24(3,4)23(31)28-33-5)21(30)27-20-17-8-16-9-18(20)12-25(32,10-16)11-17/h6-7,13,15-18,20,32H,8-12,14H2,1-5H3,(H,27,30)(H,28,31)
InChIKeyKHDOCMDWEAYYTC-UHFFFAOYSA-N
MW474.60 g/mol
LogP2.76
Rot. Bonds9

About N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide

N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide (PubChem CID 90961248) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
PubChem CID90961248
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC NameN-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
SMILESCONC(=O)C(C)(C)C=Cn1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1OCC(C)C
InChIInChI=1S/C25H38N4O5/c1-15(2)14-34-22-19(13-26-29(22)7-6-24(3,4)23(31)28-33-5)21(30)27-20-17-8-16-9-18(20)12-25(32,10-16)11-17/h6-7,13,15-18,20,32H,8-12,14H2,1-5H3,(H,27,30)(H,28,31)
InChIKeyKHDOCMDWEAYYTC-UHFFFAOYSA-N
XLogP2.76
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(5-hydroxy-2-adamantyl)amino]-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
CID 91439058
1-[(E)-4-(ethylideneamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 163621025
4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate
CID 91104823
1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 91221779
ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
CID 91270434
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-[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
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate
CID 25167608
[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 91592971
[4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 74425001
N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70909344

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide (CID 90961248) is N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide is CONC(=O)C(C)(C)C=Cn1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1OCC(C)C.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The InChIKey is KHDOCMDWEAYYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-15(2)14-34-22-19(13-26-29(22)7-6-24(3,4)23(31)28-33-5)21(30)27-20-17-8-16-9-18(20)12-25(32,10-16)11-17/h6-7,13,15-18,20,32H,8-12,14H2,1-5H3,(H,27,30)(H,28,31).
What are the key properties of N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide has a molecular weight of 474.60 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide is sourced from PubChem (CID 90961248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).