4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid

C20H15ClN4O5S — CID 135487683

IUPAC4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C20H15ClN4O5S/c1-11-18(20(27)25(24-11)13-8-6-12(21)7-9-13)22-23-19-15-5-3-2-4-14(15)17(10-16(19)26)31(28,29)30/h2-10,24,26H,1H3,(H,28,29,30)/b23-22+
InChIKeyMXTCISKKPNIQFF-GHVJWSGMSA-N
MW458.88 g/mol
LogP4.65
Rot. Bonds4

About 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid

4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid (PubChem CID 135487683) has the molecular formula C20H15ClN4O5S and a molecular weight of 458.88 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid
PubChem CID135487683
Molecular FormulaC20H15ClN4O5S
Molecular Weight458.88 g/mol
Exact Mass458.05
IUPAC Name4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C20H15ClN4O5S/c1-11-18(20(27)25(24-11)13-8-6-12(21)7-9-13)22-23-19-15-5-3-2-4-14(15)17(10-16(19)26)31(28,29)30/h2-10,24,26H,1H3,(H,28,29,30)/b23-22+
InChIKeyMXTCISKKPNIQFF-GHVJWSGMSA-N
XLogP4.65
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid (CID 135487683) is 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is MXTCISKKPNIQFF-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H15ClN4O5S/c1-11-18(20(27)25(24-11)13-8-6-12(21)7-9-13)22-23-19-15-5-3-2-4-14(15)17(10-16(19)26)31(28,29)30/h2-10,24,26H,1H3,(H,28,29,30)/b23-22+.
What are the key properties of 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?
4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 458.88 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 135487683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).