3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde

C29H37N5O3 — CID 145026769

IUPAC3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde
SMILESCC/C=C(\N)c1nn(-c2ccc(OC)cc2)c(C=O)c1CCN(C)c1ccc(N(C)CCCC=O)cc1
InChIInChI=1S/C29H37N5O3/c1-5-8-27(30)29-26(28(21-36)34(31-29)24-13-15-25(37-4)16-14-24)17-19-33(3)23-11-9-22(10-12-23)32(2)18-6-7-20-35/h8-16,20-21H,5-7,17-19,30H2,1-4H3/b27-8-
InChIKeyQSORUVXJLBRXCO-PZOKPFNQSA-N
MW503.65 g/mol
LogP4.50
Rot. Bonds14

About 3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde

3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde (PubChem CID 145026769) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde
PubChem CID145026769
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde
SMILESCC/C=C(\N)c1nn(-c2ccc(OC)cc2)c(C=O)c1CCN(C)c1ccc(N(C)CCCC=O)cc1
InChIInChI=1S/C29H37N5O3/c1-5-8-27(30)29-26(28(21-36)34(31-29)24-13-15-25(37-4)16-14-24)17-19-33(3)23-11-9-22(10-12-23)32(2)18-6-7-20-35/h8-16,20-21H,5-7,17-19,30H2,1-4H3/b27-8-
InChIKeyQSORUVXJLBRXCO-PZOKPFNQSA-N
XLogP4.50
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide
CID 166676969
4-(N,4-dimethylanilino)butanal
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5-butanoyl-1-(4-methoxyphenyl)-4-propylpyrazole-3-carboxamide
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1-amino-5-(4-methoxy-N-methylanilino)-2-methylpentan-2-ol
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N-[[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
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ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde?
The IUPAC name of 3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde (CID 145026769) is 3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde.
What is the SMILES notation for 3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde?
The canonical SMILES for 3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde is CC/C=C(\N)c1nn(-c2ccc(OC)cc2)c(C=O)c1CCN(C)c1ccc(N(C)CCCC=O)cc1.
What is the InChIKey of 3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde?
The InChIKey is QSORUVXJLBRXCO-PZOKPFNQSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-5-8-27(30)29-26(28(21-36)34(31-29)24-13-15-25(37-4)16-14-24)17-19-33(3)23-11-9-22(10-12-23)32(2)18-6-7-20-35/h8-16,20-21H,5-7,17-19,30H2,1-4H3/b27-8-.
What are the key properties of 3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde?
3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde has a molecular weight of 503.65 g/mol, XLogP of 4.50, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde is sourced from PubChem (CID 145026769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).