5-[5-amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid

C22H20ClN5O6 — CID 135964677

IUPAC5-[5-amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(N)c1/N=N/c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C22H20ClN5O6/c1-22(2,3)17-16(26-25-15-9-10(19(29)30)4-5-14(15)23)18(24)28(27-17)13-7-11(20(31)32)6-12(8-13)21(33)34/h4-9H,24H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)/b26-25+
InChIKeyIEDILIPRTYWIRO-OCEACIFDSA-N
MW485.88 g/mol
LogP4.92
Rot. Bonds6

About 5-[5-amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid

5-[5-amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 135964677) has the molecular formula C22H20ClN5O6 and a molecular weight of 485.88 g/mol. Its IUPAC name is 5-[5-amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID135964677
Molecular FormulaC22H20ClN5O6
Molecular Weight485.88 g/mol
Exact Mass485.11
IUPAC Name5-[5-amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(N)c1/N=N/c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C22H20ClN5O6/c1-22(2,3)17-16(26-25-15-9-10(19(29)30)4-5-14(15)23)18(24)28(27-17)13-7-11(20(31)32)6-12(8-13)21(33)34/h4-9H,24H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)/b26-25+
InChIKeyIEDILIPRTYWIRO-OCEACIFDSA-N
XLogP4.92
TPSA180.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.88
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid
CID 110452764
3-[[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid
CID 110452765
3-[[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]amino]-5-fluorobenzoic acid
CID 110452766
2-[[5-Amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-5-chlorobenzoic acid
CID 4368264
3-[3-Tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid
CID 18449902
5-(5-Amino-3-tert-butylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
CID 20818098
5-[3-(5-Amino-3,4-dimethylpyrazol-1-yl)-5-(3,5-dicarboxyanilino)anilino]benzene-1,3-dicarboxylic acid
CID 57679745
3-[3-Tert-butyl-5-[3-(2,3-dichlorophenyl)ureido]-1H-pyrazol-1-yl]benzoic acid
CID 58851767
3-Aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine
CID 70253729
5-(5-Amino-3-tert-butyl-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid
CID 71106302
3-[5-[(4-Chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid
CID 89190606
5-(5-Amino-3-butylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
CID 89884570

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 135964677) is 5-[5-amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid is CC(C)(C)c1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(N)c1/N=N/c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 5-[5-amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is IEDILIPRTYWIRO-OCEACIFDSA-N. The full InChI is InChI=1S/C22H20ClN5O6/c1-22(2,3)17-16(26-25-15-9-10(19(29)30)4-5-14(15)23)18(24)28(27-17)13-7-11(20(31)32)6-12(8-13)21(33)34/h4-9H,24H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)/b26-25+.
What are the key properties of 5-[5-amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[5-amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 485.88 g/mol, XLogP of 4.92, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135964677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).