1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide

C28H41N3O — CID 163265014

IUPAC1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide
SMILESC=C/C=C(/c1ccc(C)c(C)c1)n1nc(C(=O)N(CCC)CC(C)(C)C(C)C)cc1CC
InChIInChI=1S/C28H41N3O/c1-10-13-26(23-15-14-21(6)22(7)17-23)31-24(12-3)18-25(29-31)27(32)30(16-11-2)19-28(8,9)20(4)5/h10,13-15,17-18,20H,1,11-12,16,19H2,2-9H3/b26-13-
InChIKeyWQEYEEKIULXRDZ-ZMFRSBBQSA-N
MW435.66 g/mol
LogP6.67
Rot. Bonds10

About 1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide

1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide (PubChem CID 163265014) has the molecular formula C28H41N3O and a molecular weight of 435.66 g/mol. Its IUPAC name is 1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide
PubChem CID163265014
Molecular FormulaC28H41N3O
Molecular Weight435.66 g/mol
Exact Mass435.32
IUPAC Name1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide
SMILESC=C/C=C(/c1ccc(C)c(C)c1)n1nc(C(=O)N(CCC)CC(C)(C)C(C)C)cc1CC
InChIInChI=1S/C28H41N3O/c1-10-13-26(23-15-14-21(6)22(7)17-23)31-24(12-3)18-25(29-31)27(32)30(16-11-2)19-28(8,9)20(4)5/h10,13-15,17-18,20H,1,11-12,16,19H2,2-9H3/b26-13-
InChIKeyWQEYEEKIULXRDZ-ZMFRSBBQSA-N
XLogP6.67
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.66
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-N,N,5-tripropylpyrazole-3-carboxamide
CID 163264568
(2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide
CID 163264519
1-[(1Z)-1-(4-amino-3-sulfanylphenyl)buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide;(2Z,4Z,6E)-6-methylnona-2,4,6-triene
CID 163263983
cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone
CID 163264797
[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-ethylpyrazol-3-yl]-[3-methyl-4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]methanone
CID 163264692
N-[2-(dipropylamino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 112995736
ethane;N-ethyl-3-methyl-4-propan-2-yl-N-propylbenzamide
CID 144625128
1-(3,4-dimethylphenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]propan-1-one
CID 79390731
N-(3-amino-2,2-dimethylpropyl)-4-hydroxy-3-methyl-N-propylbenzamide
CID 107672177
4-hydroxy-3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzamide
CID 103956777
2-(3,5-diethylpyrazol-1-yl)-1-(4-methylphenyl)propan-1-one
CID 82693837
ethyl 5-butan-2-yl-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082487

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide (CID 163265014) is 1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide is C=C/C=C(/c1ccc(C)c(C)c1)n1nc(C(=O)N(CCC)CC(C)(C)C(C)C)cc1CC.
What is the InChIKey of 1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide?
The InChIKey is WQEYEEKIULXRDZ-ZMFRSBBQSA-N. The full InChI is InChI=1S/C28H41N3O/c1-10-13-26(23-15-14-21(6)22(7)17-23)31-24(12-3)18-25(29-31)27(32)30(16-11-2)19-28(8,9)20(4)5/h10,13-15,17-18,20H,1,11-12,16,19H2,2-9H3/b26-13-.
What are the key properties of 1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide?
1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide has a molecular weight of 435.66 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-1-(3,4-dimethylphenyl)buta-1,3-dienyl]-5-ethyl-N-propyl-N-(2,2,3-trimethylbutyl)pyrazole-3-carboxamide is sourced from PubChem (CID 163265014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).