1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide

C25H40N4O3 — CID 70846285

IUPAC1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CCCC2CC(C)C3)c1OCC(C)C
InChIInChI=1S/C25H40N4O3/c1-16(2)15-32-24-21(14-26-29(24)11-10-25(5,6)28-18(4)30)23(31)27-22-19-8-7-9-20(22)13-17(3)12-19/h10-11,14,16-17,19-20,22H,7-9,12-13,15H2,1-6H3,(H,27,31)(H,28,30)/b11-10+
InChIKeyPBSMRCXPUOVBCF-ZHACJKMWSA-N
MW444.62 g/mol
LogP4.25
Rot. Bonds8

About 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide

1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide (PubChem CID 70846285) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide
PubChem CID70846285
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CCCC2CC(C)C3)c1OCC(C)C
InChIInChI=1S/C25H40N4O3/c1-16(2)15-32-24-21(14-26-29(24)11-10-25(5,6)28-18(4)30)23(31)27-22-19-8-7-9-20(22)13-17(3)12-19/h10-11,14,16-17,19-20,22H,7-9,12-13,15H2,1-6H3,(H,27,31)(H,28,30)/b11-10+
InChIKeyPBSMRCXPUOVBCF-ZHACJKMWSA-N
XLogP4.25
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
CID 91472053
methyl N-[4-[4-[[3-(carbamoyloxymethyl)-9-bicyclo[3.3.1]nonanyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 74425164
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-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70909344
[(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate
CID 70909114
[(2S)-2-[[1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate
CID 70909115
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate
CID 25167608
methyl N-[(E)-4-[4-(cyclodecylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 25168141
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]-5-propan-2-yloxy-N-(3-propyl-2-bicyclo[2.2.1]heptanyl)pyrazole-4-carboxamide
CID 25169090
ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
CID 91270434

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide (CID 70846285) is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide is CC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CCCC2CC(C)C3)c1OCC(C)C.
What is the InChIKey of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The InChIKey is PBSMRCXPUOVBCF-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-16(2)15-32-24-21(14-26-29(24)11-10-25(5,6)28-18(4)30)23(31)27-22-19-8-7-9-20(22)13-17(3)12-19/h10-11,14,16-17,19-20,22H,7-9,12-13,15H2,1-6H3,(H,27,31)(H,28,30)/b11-10+.
What are the key properties of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide?
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide has a molecular weight of 444.62 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-methyl-9-bicyclo[3.3.1]nonanyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide is sourced from PubChem (CID 70846285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).