N-[(1Z)-1-(4,5-dimethylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]pentan-1-amine

C21H29N3 — CID 142870718

IUPACN-[(1Z)-1-(4,5-dimethylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]pentan-1-amine
SMILESC=C(/C=C(/NCCCCC)n1ncc(C)c1C)c1ccccc1C
InChIInChI=1S/C21H29N3/c1-6-7-10-13-22-21(24-19(5)18(4)15-23-24)14-17(3)20-12-9-8-11-16(20)2/h8-9,11-12,14-15,22H,3,6-7,10,13H2,1-2,4-5H3/b21-14-
InChIKeyDGCIUVAISODICG-STZFKDTASA-N
MW323.48 g/mol
LogP5.10
Rot. Bonds8

About N-[(1Z)-1-(4,5-dimethylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]pentan-1-amine

N-[(1Z)-1-(4,5-dimethylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]pentan-1-amine (PubChem CID 142870718) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is N-[(1Z)-1-(4,5-dimethylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]pentan-1-amine.

Molecular Properties

Compound NameN-[(1Z)-1-(4,5-dimethylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]pentan-1-amine
PubChem CID142870718
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC NameN-[(1Z)-1-(4,5-dimethylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]pentan-1-amine
SMILESC=C(/C=C(/NCCCCC)n1ncc(C)c1C)c1ccccc1C
InChIInChI=1S/C21H29N3/c1-6-7-10-13-22-21(24-19(5)18(4)15-23-24)14-17(3)20-12-9-8-11-16(20)2/h8-9,11-12,14-15,22H,3,6-7,10,13H2,1-2,4-5H3/b21-14-
InChIKeyDGCIUVAISODICG-STZFKDTASA-N
XLogP5.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.10
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-(4,5-dimethylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]pentan-1-amine?
The IUPAC name of N-[(1Z)-1-(4,5-dimethylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]pentan-1-amine (CID 142870718) is N-[(1Z)-1-(4,5-dimethylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]pentan-1-amine.
What is the SMILES notation for N-[(1Z)-1-(4,5-dimethylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]pentan-1-amine?
The canonical SMILES for N-[(1Z)-1-(4,5-dimethylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]pentan-1-amine is C=C(/C=C(/NCCCCC)n1ncc(C)c1C)c1ccccc1C.
What is the InChIKey of N-[(1Z)-1-(4,5-dimethylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]pentan-1-amine?
The InChIKey is DGCIUVAISODICG-STZFKDTASA-N. The full InChI is InChI=1S/C21H29N3/c1-6-7-10-13-22-21(24-19(5)18(4)15-23-24)14-17(3)20-12-9-8-11-16(20)2/h8-9,11-12,14-15,22H,3,6-7,10,13H2,1-2,4-5H3/b21-14-.
What are the key properties of N-[(1Z)-1-(4,5-dimethylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]pentan-1-amine?
N-[(1Z)-1-(4,5-dimethylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]pentan-1-amine has a molecular weight of 323.48 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-(4,5-dimethylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]pentan-1-amine is sourced from PubChem (CID 142870718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).