5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid

C45H59N9O7S — CID 135645986

IUPAC5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NC(=O)NC2=NN(c3ccc(Oc4ccccc4)c(S(=O)(=O)O)c3)C(=O)/C2=N/Nc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C45H59N9O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-40(55)46-34-25-27-35(28-26-34)47-45(57)48-43-42(52-51-41-32(2)49-50-33(41)3)44(56)54(53-43)36-29-30-38(39(31-36)62(58,59)60)61-37-22-19-18-20-23-37/h18-20,22-23,25-31,51H,4-17,21,24H2,1-3H3,(H,46,55)(H,49,50)(H,58,59,60)(H2,47,48,53,57)/b52-42+
InChIKeyLJAGFCIBHIPENL-XJKKGHOQSA-N
MW870.09 g/mol
LogP10.22
Rot. Bonds24

About 5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid

5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid (PubChem CID 135645986) has the molecular formula C45H59N9O7S and a molecular weight of 870.09 g/mol. Its IUPAC name is 5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid
PubChem CID135645986
Molecular FormulaC45H59N9O7S
Molecular Weight870.09 g/mol
Exact Mass869.43
IUPAC Name5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NC(=O)NC2=NN(c3ccc(Oc4ccccc4)c(S(=O)(=O)O)c3)C(=O)/C2=N/Nc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C45H59N9O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-40(55)46-34-25-27-35(28-26-34)47-45(57)48-43-42(52-51-41-32(2)49-50-33(41)3)44(56)54(53-43)36-29-30-38(39(31-36)62(58,59)60)61-37-22-19-18-20-23-37/h18-20,22-23,25-31,51H,4-17,21,24H2,1-3H3,(H,46,55)(H,49,50)(H,58,59,60)(H2,47,48,53,57)/b52-42+
InChIKeyLJAGFCIBHIPENL-XJKKGHOQSA-N
XLogP10.22
TPSA219.57 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.09
LogP ≤ 510.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid?
The IUPAC name of 5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid (CID 135645986) is 5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid.
What is the SMILES notation for 5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid?
The canonical SMILES for 5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NC(=O)NC2=NN(c3ccc(Oc4ccccc4)c(S(=O)(=O)O)c3)C(=O)/C2=N/Nc2c(C)n[nH]c2C)cc1.
What is the InChIKey of 5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid?
The InChIKey is LJAGFCIBHIPENL-XJKKGHOQSA-N. The full InChI is InChI=1S/C45H59N9O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-40(55)46-34-25-27-35(28-26-34)47-45(57)48-43-42(52-51-41-32(2)49-50-33(41)3)44(56)54(53-43)36-29-30-38(39(31-36)62(58,59)60)61-37-22-19-18-20-23-37/h18-20,22-23,25-31,51H,4-17,21,24H2,1-3H3,(H,46,55)(H,49,50)(H,58,59,60)(H2,47,48,53,57)/b52-42+.
What are the key properties of 5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid?
5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid has a molecular weight of 870.09 g/mol, XLogP of 10.22, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid is sourced from PubChem (CID 135645986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).