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

C36H54N4OS — CID 163263983

IUPAC1-[(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
SMILESC/C=C\C=C/C(C)=C/CC.C=C/C=C(/c1ccc(N)c(S)c1)n1nc(C(=O)N(CCC)CCC(C)CC)cc1CCC
InChIInChI=1S/C26H38N4OS.C10H16/c1-6-10-21-18-23(26(31)29(15-8-3)16-14-19(5)9-4)28-30(21)24(11-7-2)20-12-13-22(27)25(32)17-20;1-4-6-7-9-10(3)8-5-2/h7,11-13,17-19,32H,2,6,8-10,14-16,27H2,1,3-5H3;4,6-9H,5H2,1-3H3/b24-11-;6-4-,9-7-,10-8+
InChIKeyJCYXZTWQQGCTIK-DJBOBMAUSA-N
MW590.92 g/mol
LogP9.55
Rot. Bonds15

About 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

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 (PubChem CID 163263983) has the molecular formula C36H54N4OS and a molecular weight of 590.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID163263983
Molecular FormulaC36H54N4OS
Molecular Weight590.92 g/mol
Exact Mass590.40
IUPAC Name1-[(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
SMILESC/C=C\C=C/C(C)=C/CC.C=C/C=C(/c1ccc(N)c(S)c1)n1nc(C(=O)N(CCC)CCC(C)CC)cc1CCC
InChIInChI=1S/C26H38N4OS.C10H16/c1-6-10-21-18-23(26(31)29(15-8-3)16-14-19(5)9-4)28-30(21)24(11-7-2)20-12-13-22(27)25(32)17-20;1-4-6-7-9-10(3)8-5-2/h7,11-13,17-19,32H,2,6,8-10,14-16,27H2,1,3-5H3;4,6-9H,5H2,1-3H3/b24-11-;6-4-,9-7-,10-8+
InChIKeyJCYXZTWQQGCTIK-DJBOBMAUSA-N
XLogP9.55
TPSA64.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.92
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\C=C/C(C)=C/CC.C=C/C=C(/c1ccc(N)c(S)c1)n1nc(C(=O)N(CCC)CCC(C)CC)cc1CCC.
What is the InChIKey of 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?
The InChIKey is JCYXZTWQQGCTIK-DJBOBMAUSA-N. The full InChI is InChI=1S/C26H38N4OS.C10H16/c1-6-10-21-18-23(26(31)29(15-8-3)16-14-19(5)9-4)28-30(21)24(11-7-2)20-12-13-22(27)25(32)17-20;1-4-6-7-9-10(3)8-5-2/h7,11-13,17-19,32H,2,6,8-10,14-16,27H2,1,3-5H3;4,6-9H,5H2,1-3H3/b24-11-;6-4-,9-7-,10-8+.
What are the key properties of 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?
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 has a molecular weight of 590.92 g/mol, XLogP of 9.55, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163263983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).