9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid

C25H38N4O5 — CID 91472053

IUPAC9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(=O)NC(C)(C)C=Cn1ncc(C(=O)NC2C3CCCC2CC(C(=O)O)C3)c1OCC(C)C
InChIInChI=1S/C25H38N4O5/c1-15(2)14-34-23-20(13-26-29(23)10-9-25(4,5)28-16(3)30)22(31)27-21-17-7-6-8-18(21)12-19(11-17)24(32)33/h9-10,13,15,17-19,21H,6-8,11-12,14H2,1-5H3,(H,27,31)(H,28,30)(H,32,33)
InChIKeySQYBBSGQJZCKPD-UHFFFAOYSA-N
MW474.60 g/mol
LogP3.31
Rot. Bonds9

About 9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid

9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 91472053) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is 9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID91472053
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC Name9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(=O)NC(C)(C)C=Cn1ncc(C(=O)NC2C3CCCC2CC(C(=O)O)C3)c1OCC(C)C
InChIInChI=1S/C25H38N4O5/c1-15(2)14-34-23-20(13-26-29(23)10-9-25(4,5)28-16(3)30)22(31)27-21-17-7-6-8-18(21)12-19(11-17)24(32)33/h9-10,13,15,17-19,21H,6-8,11-12,14H2,1-5H3,(H,27,31)(H,28,30)(H,32,33)
InChIKeySQYBBSGQJZCKPD-UHFFFAOYSA-N
XLogP3.31
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
[(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
[(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
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
[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 9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 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) is 9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid is CC(=O)NC(C)(C)C=Cn1ncc(C(=O)NC2C3CCCC2CC(C(=O)O)C3)c1OCC(C)C.
What is the InChIKey of 9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is SQYBBSGQJZCKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-15(2)14-34-23-20(13-26-29(23)10-9-25(4,5)28-16(3)30)22(31)27-21-17-7-6-8-18(21)12-19(11-17)24(32)33/h9-10,13,15,17-19,21H,6-8,11-12,14H2,1-5H3,(H,27,31)(H,28,30)(H,32,33).
What are the key properties of 9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?
9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 474.60 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-(3-acetamido-3-methylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 91472053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).