2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide

C23H31N3O3 — CID 19338493

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide
SMILESCCOc1ccc(Cn2cc(NC(=O)CC3CC4CCC3C4)cn2)cc1OCC
InChIInChI=1S/C23H31N3O3/c1-3-28-21-8-6-17(11-22(21)29-4-2)14-26-15-20(13-24-26)25-23(27)12-19-10-16-5-7-18(19)9-16/h6,8,11,13,15-16,18-19H,3-5,7,9-10,12,14H2,1-2H3,(H,25,27)
InChIKeyQHDFQQXHHIKBIG-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.49
Rot. Bonds9

About 2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide

2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide (PubChem CID 19338493) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide
PubChem CID19338493
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide
SMILESCCOc1ccc(Cn2cc(NC(=O)CC3CC4CCC3C4)cn2)cc1OCC
InChIInChI=1S/C23H31N3O3/c1-3-28-21-8-6-17(11-22(21)29-4-2)14-26-15-20(13-24-26)25-23(27)12-19-10-16-5-7-18(19)9-16/h6,8,11,13,15-16,18-19H,3-5,7,9-10,12,14H2,1-2H3,(H,25,27)
InChIKeyQHDFQQXHHIKBIG-UHFFFAOYSA-N
XLogP4.49
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide with MolForge

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19397715
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 11943982
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(2-methylphenoxy)acetamide
CID 19338560
2-(3,4-diethoxyphenyl)-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide
CID 19410975
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]acetamide
CID 21175502
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552136
1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470734
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19544108
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(3,4-diethoxyphenyl)acetamide
CID 19395522
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(3-methylpyrazol-1-yl)propanamide
CID 19537035
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-ethoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 21174722
2,3-dichloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338545

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide (CID 19338493) is 2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide is CCOc1ccc(Cn2cc(NC(=O)CC3CC4CCC3C4)cn2)cc1OCC.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide?
The InChIKey is QHDFQQXHHIKBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-3-28-21-8-6-17(11-22(21)29-4-2)14-26-15-20(13-24-26)25-23(27)12-19-10-16-5-7-18(19)9-16/h6,8,11,13,15-16,18-19H,3-5,7,9-10,12,14H2,1-2H3,(H,25,27).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide?
2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide has a molecular weight of 397.52 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 19338493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).