1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide

C26H42N4O4 — CID 25168410

IUPAC1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)CCn1ncc(C(=O)NC2C3CC4CC2CC(CO)(C4)C3)c1OCC(C)C
InChIInChI=1S/C26H42N4O4/c1-16(2)14-34-24-21(13-27-30(24)7-6-25(4,5)29-17(3)32)23(33)28-22-19-8-18-9-20(22)12-26(10-18,11-19)15-31/h13,16,18-20,22,31H,6-12,14-15H2,1-5H3,(H,28,33)(H,29,32)
InChIKeyHGLGNMLMTSMECO-UHFFFAOYSA-N
MW474.65 g/mol
LogP3.14
Rot. Bonds10

About 1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide

1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide (PubChem CID 25168410) has the molecular formula C26H42N4O4 and a molecular weight of 474.65 g/mol. Its IUPAC name is 1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
PubChem CID25168410
Molecular FormulaC26H42N4O4
Molecular Weight474.65 g/mol
Exact Mass474.32
IUPAC Name1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)CCn1ncc(C(=O)NC2C3CC4CC2CC(CO)(C4)C3)c1OCC(C)C
InChIInChI=1S/C26H42N4O4/c1-16(2)14-34-24-21(13-27-30(24)7-6-25(4,5)29-17(3)32)23(33)28-22-19-8-18-9-20(22)12-26(10-18,11-19)15-31/h13,16,18-20,22,31H,6-12,14-15H2,1-5H3,(H,28,33)(H,29,32)
InChIKeyHGLGNMLMTSMECO-UHFFFAOYSA-N
XLogP3.14
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-acetamido-3-methylbutyl)-N-[(2R)-7-(hydroxymethyl)-2-tricyclo[3.3.1.11,3]decanyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70909094
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate
CID 25167608
4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid
CID 90902228
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-[(E)-4-[4-[[5-(carbamoyloxymethyl)-2-adamantyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 25168678
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
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide
CID 59495909
[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 91592971
methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 91026860
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide (CID 25168410) is 1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide is CC(=O)NC(C)(C)CCn1ncc(C(=O)NC2C3CC4CC2CC(CO)(C4)C3)c1OCC(C)C.
What is the InChIKey of 1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The InChIKey is HGLGNMLMTSMECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O4/c1-16(2)14-34-24-21(13-27-30(24)7-6-25(4,5)29-17(3)32)23(33)28-22-19-8-18-9-20(22)12-26(10-18,11-19)15-31/h13,16,18-20,22,31H,6-12,14-15H2,1-5H3,(H,28,33)(H,29,32).
What are the key properties of 1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide has a molecular weight of 474.65 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide is sourced from PubChem (CID 25168410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).