3-(4-methoxyphenyl)-N-[2-[2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]ethyldisulfanyl]ethyl]-1H-pyrazole-5-carboxamide

C26H28N6O4S2 — CID 155513746

IUPAC3-(4-methoxyphenyl)-N-[2-[2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]ethyldisulfanyl]ethyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCSSCCNC(=O)c3cc(-c4ccc(OC)cc4)n[nH]3)[nH]n2)cc1
InChIInChI=1S/C26H28N6O4S2/c1-35-19-7-3-17(4-8-19)21-15-23(31-29-21)25(33)27-11-13-37-38-14-12-28-26(34)24-16-22(30-32-24)18-5-9-20(36-2)10-6-18/h3-10,15-16H,11-14H2,1-2H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32)
InChIKeyFMNQLNANKXCNQH-UHFFFAOYSA-N
MW552.68 g/mol
LogP4.03
Rot. Bonds13

About 3-(4-methoxyphenyl)-N-[2-[2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]ethyldisulfanyl]ethyl]-1H-pyrazole-5-carboxamide

3-(4-methoxyphenyl)-N-[2-[2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]ethyldisulfanyl]ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 155513746) has the molecular formula C26H28N6O4S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[2-[2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]ethyldisulfanyl]ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[2-[2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]ethyldisulfanyl]ethyl]-1H-pyrazole-5-carboxamide
PubChem CID155513746
Molecular FormulaC26H28N6O4S2
Molecular Weight552.68 g/mol
Exact Mass552.16
IUPAC Name3-(4-methoxyphenyl)-N-[2-[2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]ethyldisulfanyl]ethyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCSSCCNC(=O)c3cc(-c4ccc(OC)cc4)n[nH]3)[nH]n2)cc1
InChIInChI=1S/C26H28N6O4S2/c1-35-19-7-3-17(4-8-19)21-15-23(31-29-21)25(33)27-11-13-37-38-14-12-28-26(34)24-16-22(30-32-24)18-5-9-20(36-2)10-6-18/h3-10,15-16H,11-14H2,1-2H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32)
InChIKeyFMNQLNANKXCNQH-UHFFFAOYSA-N
XLogP4.03
TPSA134.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[2-[2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]ethyldisulfanyl]ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[2-[2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]ethyldisulfanyl]ethyl]-1H-pyrazole-5-carboxamide (CID 155513746) is 3-(4-methoxyphenyl)-N-[2-[2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]ethyldisulfanyl]ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[2-[2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]ethyldisulfanyl]ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[2-[2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]ethyldisulfanyl]ethyl]-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NCCSSCCNC(=O)c3cc(-c4ccc(OC)cc4)n[nH]3)[nH]n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[2-[2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]ethyldisulfanyl]ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is FMNQLNANKXCNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S2/c1-35-19-7-3-17(4-8-19)21-15-23(31-29-21)25(33)27-11-13-37-38-14-12-28-26(34)24-16-22(30-32-24)18-5-9-20(36-2)10-6-18/h3-10,15-16H,11-14H2,1-2H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32).
What are the key properties of 3-(4-methoxyphenyl)-N-[2-[2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]ethyldisulfanyl]ethyl]-1H-pyrazole-5-carboxamide?
3-(4-methoxyphenyl)-N-[2-[2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]ethyldisulfanyl]ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 4.03, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[2-[2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]ethyldisulfanyl]ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 155513746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).