N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide

C28H27N3O — CID 154986455

IUPACN-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide
SMILESC=C(/C=C\C=C/C)CCCNC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1
InChIInChI=1S/C28H27N3O/c1-3-4-6-11-23(2)12-9-19-29-28(32)26-17-18-27(31-21-10-20-30-31)25(22-26)16-15-24-13-7-5-8-14-24/h3-8,10-11,13-14,17-18,20-22H,2,9,12,19H2,1H3,(H,29,32)/b4-3-,11-6-
InChIKeyBSKCWGBSSAVFQE-ZRTVSTLASA-N
MW421.54 g/mol
LogP5.47
Rot. Bonds8

About N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide

N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide (PubChem CID 154986455) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide
PubChem CID154986455
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC NameN-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide
SMILESC=C(/C=C\C=C/C)CCCNC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1
InChIInChI=1S/C28H27N3O/c1-3-4-6-11-23(2)12-9-19-29-28(32)26-17-18-27(31-21-10-20-30-31)25(22-26)16-15-24-13-7-5-8-14-24/h3-8,10-11,13-14,17-18,20-22H,2,9,12,19H2,1H3,(H,29,32)/b4-3-,11-6-
InChIKeyBSKCWGBSSAVFQE-ZRTVSTLASA-N
XLogP5.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 118203132
3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203200
4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-3-ylethynyl)benzamide
CID 118203072
N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
CID 46953828
3-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-N-[2-[1-[(C-ethyl-N-methylcarbonimidoyl)-methylamino]ethenylsulfanyl]ethyl]-4-pyrazol-1-ylbenzamide
CID 154986412
4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
CID 46953813
6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid
CID 122107628
3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203073
4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
CID 154986654
3,4-dichloro-N-[2-[(2-pyrazol-1-ylbenzoyl)amino]ethyl]benzamide
CID 78888408
3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
CID 154986491
methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate
CID 144877699

Frequently Asked Questions

What is the IUPAC name of N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide (CID 154986455) is N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide is C=C(/C=C\C=C/C)CCCNC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1.
What is the InChIKey of N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide?
The InChIKey is BSKCWGBSSAVFQE-ZRTVSTLASA-N. The full InChI is InChI=1S/C28H27N3O/c1-3-4-6-11-23(2)12-9-19-29-28(32)26-17-18-27(31-21-10-20-30-31)25(22-26)16-15-24-13-7-5-8-14-24/h3-8,10-11,13-14,17-18,20-22H,2,9,12,19H2,1H3,(H,29,32)/b4-3-,11-6-.
What are the key properties of N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide?
N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide has a molecular weight of 421.54 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 154986455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).