3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide

C17H17N3O2 — CID 166843472

IUPAC3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
SMILESC=C/C(=C\C=C/C)Oc1ccccc1-c1cc(C(N)=O)[nH]n1
InChIInChI=1S/C17H17N3O2/c1-3-5-8-12(4-2)22-16-10-7-6-9-13(16)14-11-15(17(18)21)20-19-14/h3-11H,2H2,1H3,(H2,18,21)(H,19,20)/b5-3-,12-8+
InChIKeyHFIZCUGFPBNUSU-VRMADBIASA-N
MW295.34 g/mol
LogP3.20
Rot. Bonds6

About 3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide

3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide (PubChem CID 166843472) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
PubChem CID166843472
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
SMILESC=C/C(=C\C=C/C)Oc1ccccc1-c1cc(C(N)=O)[nH]n1
InChIInChI=1S/C17H17N3O2/c1-3-5-8-12(4-2)22-16-10-7-6-9-13(16)14-11-15(17(18)21)20-19-14/h3-11H,2H2,1H3,(H2,18,21)(H,19,20)/b5-3-,12-8+
InChIKeyHFIZCUGFPBNUSU-VRMADBIASA-N
XLogP3.20
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 156565673
N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
CID 166843473
3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 175702087
N-(3-cyano-3-azabicyclo[3.1.0]hexan-1-yl)-3-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
CID 166843398
N-hydroxy-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71601258
ethyl 3-(2-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 57356240
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione
CID 135193034
3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117399111
2-[[3-(2-ethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanediamide
CID 56796065
N-(benzylideneamino)-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 760975
3-[2-[carbamoyl(methyl)amino]phenyl]-1H-pyrazole-5-carboxylic acid
CID 117404430
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90580562

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide (CID 166843472) is 3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide is C=C/C(=C\C=C/C)Oc1ccccc1-c1cc(C(N)=O)[nH]n1.
What is the InChIKey of 3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is HFIZCUGFPBNUSU-VRMADBIASA-N. The full InChI is InChI=1S/C17H17N3O2/c1-3-5-8-12(4-2)22-16-10-7-6-9-13(16)14-11-15(17(18)21)20-19-14/h3-11H,2H2,1H3,(H2,18,21)(H,19,20)/b5-3-,12-8+.
What are the key properties of 3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide?
3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 295.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 166843472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).