2-[5-[[6-tert-butyl-3-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid

C26H31N9O6S2 — CID 135626079

IUPAC2-[5-[[6-tert-butyl-3-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid
SMILESCc1nn(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(/N=N/c2c(C(C)(C)C)[nH]n3c(C4(C)CCCCC4)nnc23)c1C#N
InChIInChI=1S/C26H31N9O6S2/c1-15-17(14-27)22(34(32-15)18-13-16(42(36,37)38)9-10-19(18)43(39,40)41)29-28-20-21(25(2,3)4)33-35-23(20)30-31-24(35)26(5)11-7-6-8-12-26/h9-10,13,33H,6-8,11-12H2,1-5H3,(H,36,37,38)(H,39,40,41)/b29-28+
InChIKeyMGEKRDZMPDFIOT-ZQHSETAFSA-N
MW629.73 g/mol
LogP4.85
Rot. Bonds6

About 2-[5-[[6-tert-butyl-3-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid

2-[5-[[6-tert-butyl-3-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid (PubChem CID 135626079) has the molecular formula C26H31N9O6S2 and a molecular weight of 629.73 g/mol. Its IUPAC name is 2-[5-[[6-tert-butyl-3-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[5-[[6-tert-butyl-3-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid
PubChem CID135626079
Molecular FormulaC26H31N9O6S2
Molecular Weight629.73 g/mol
Exact Mass629.18
IUPAC Name2-[5-[[6-tert-butyl-3-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid
SMILESCc1nn(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(/N=N/c2c(C(C)(C)C)[nH]n3c(C4(C)CCCCC4)nnc23)c1C#N
InChIInChI=1S/C26H31N9O6S2/c1-15-17(14-27)22(34(32-15)18-13-16(42(36,37)38)9-10-19(18)43(39,40)41)29-28-20-21(25(2,3)4)33-35-23(20)30-31-24(35)26(5)11-7-6-8-12-26/h9-10,13,33H,6-8,11-12H2,1-5H3,(H,36,37,38)(H,39,40,41)/b29-28+
InChIKeyMGEKRDZMPDFIOT-ZQHSETAFSA-N
XLogP4.85
TPSA221.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.73
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 2-[5-[[6-tert-butyl-3-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[5-[[6-tert-butyl-3-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid (CID 135626079) is 2-[5-[[6-tert-butyl-3-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[5-[[6-tert-butyl-3-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[5-[[6-tert-butyl-3-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid is Cc1nn(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(/N=N/c2c(C(C)(C)C)[nH]n3c(C4(C)CCCCC4)nnc23)c1C#N.
What is the InChIKey of 2-[5-[[6-tert-butyl-3-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid?
The InChIKey is MGEKRDZMPDFIOT-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H31N9O6S2/c1-15-17(14-27)22(34(32-15)18-13-16(42(36,37)38)9-10-19(18)43(39,40)41)29-28-20-21(25(2,3)4)33-35-23(20)30-31-24(35)26(5)11-7-6-8-12-26/h9-10,13,33H,6-8,11-12H2,1-5H3,(H,36,37,38)(H,39,40,41)/b29-28+.
What are the key properties of 2-[5-[[6-tert-butyl-3-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid?
2-[5-[[6-tert-butyl-3-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid has a molecular weight of 629.73 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-tert-butyl-3-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 135626079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).