ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide

C31H39N3O — CID 143069826

IUPACethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide
SMILESC=C/C=C\C(=C/C)c1nn(-c2ccccc2)c(CCC)c1C(=O)NC(C)(C)c1ccccc1.CC
InChIInChI=1S/C29H33N3O.C2H6/c1-6-9-17-22(8-3)27-26(28(33)30-29(4,5)23-18-12-10-13-19-23)25(16-7-2)32(31-27)24-20-14-11-15-21-24;1-2/h6,8-15,17-21H,1,7,16H2,2-5H3,(H,30,33);1-2H3/b17-9-,22-8+;
InChIKeyJIXTVGHJDBGHAU-UIEUJKAHSA-N
MW469.67 g/mol
LogP7.66
Rot. Bonds9

About ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide

ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide (PubChem CID 143069826) has the molecular formula C31H39N3O and a molecular weight of 469.67 g/mol. Its IUPAC name is ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide.

Molecular Properties

Compound Nameethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide
PubChem CID143069826
Molecular FormulaC31H39N3O
Molecular Weight469.67 g/mol
Exact Mass469.31
IUPAC Nameethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide
SMILESC=C/C=C\C(=C/C)c1nn(-c2ccccc2)c(CCC)c1C(=O)NC(C)(C)c1ccccc1.CC
InChIInChI=1S/C29H33N3O.C2H6/c1-6-9-17-22(8-3)27-26(28(33)30-29(4,5)23-18-12-10-13-19-23)25(16-7-2)32(31-27)24-20-14-11-15-21-24;1-2/h6,8-15,17-21H,1,7,16H2,2-5H3,(H,30,33);1-2H3/b17-9-,22-8+;
InChIKeyJIXTVGHJDBGHAU-UIEUJKAHSA-N
XLogP7.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide
CID 143069827
N-(1,1-diphenylethyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 143069557
5-ethyl-1,3-diphenyl-N-(2-phenylbutan-2-yl)pyrazole-4-carboxamide
CID 143069836
2,6-dimethoxy-N-(2-phenylpropan-2-yl)benzamide
CID 113091730
1,3-diphenyl-N-[(1S)-1-phenylpropyl]-5-propylpyrazole-4-carboxamide
CID 143069487
3-(4-fluorophenyl)-1-phenyl-5-propylpyrazole-4-carboxylic acid
CID 3796959
2-phenylpropan-2-ylcarbamic acid
CID 23445609
bis[5-hexyl-1-phenyl-3-(2-phenylethyl)pyrazol-4-yl]methanone
CID 71813803
1-ethyl-3-(2-phenylpropan-2-yl)urea
CID 110490506
5-(2-hydroxyethyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid
CID 12826132
1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3379091
2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid
CID 119350150

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide?
The IUPAC name of ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide (CID 143069826) is ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide.
What is the SMILES notation for ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide?
The canonical SMILES for ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide is C=C/C=C\C(=C/C)c1nn(-c2ccccc2)c(CCC)c1C(=O)NC(C)(C)c1ccccc1.CC.
What is the InChIKey of ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide?
The InChIKey is JIXTVGHJDBGHAU-UIEUJKAHSA-N. The full InChI is InChI=1S/C29H33N3O.C2H6/c1-6-9-17-22(8-3)27-26(28(33)30-29(4,5)23-18-12-10-13-19-23)25(16-7-2)32(31-27)24-20-14-11-15-21-24;1-2/h6,8-15,17-21H,1,7,16H2,2-5H3,(H,30,33);1-2H3/b17-9-,22-8+;.
What are the key properties of ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide?
ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide has a molecular weight of 469.67 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide is sourced from PubChem (CID 143069826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).