4-[[2-amino-7-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide

C18H14BrN7O2S — CID 162395329

IUPAC4-[[2-amino-7-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide
SMILESNc1nn2c(-c3ccc(Br)cc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H14BrN7O2S/c19-12-3-1-11(2-4-12)15-9-10-22-18-16(17(20)25-26(15)18)24-23-13-5-7-14(8-6-13)29(21,27)28/h1-10H,(H2,20,25)(H2,21,27,28)/b24-23+
InChIKeyVPJWECUQRFSGFO-WCWDXBQESA-N
MW472.33 g/mol
LogP3.80
Rot. Bonds4

About 4-[[2-amino-7-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide

4-[[2-amino-7-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide (PubChem CID 162395329) has the molecular formula C18H14BrN7O2S and a molecular weight of 472.33 g/mol. Its IUPAC name is 4-[[2-amino-7-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-amino-7-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide
PubChem CID162395329
Molecular FormulaC18H14BrN7O2S
Molecular Weight472.33 g/mol
Exact Mass471.01
IUPAC Name4-[[2-amino-7-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide
SMILESNc1nn2c(-c3ccc(Br)cc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H14BrN7O2S/c19-12-3-1-11(2-4-12)15-9-10-22-18-16(17(20)25-26(15)18)24-23-13-5-7-14(8-6-13)29(21,27)28/h1-10H,(H2,20,25)(H2,21,27,28)/b24-23+
InChIKeyVPJWECUQRFSGFO-WCWDXBQESA-N
XLogP3.80
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 53.80
H-Bond Donors ≤ 52
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

Imidazo[1,2-b]pyridazine deriv. 2b
CID 6539038
2-(4-Bromophenyl)imidazo[2,1-a]phthalazin-6-amine
CID 3673394
Imidazo[1,2-b]pyridazine deriv. 2a
CID 6539037
4-[5-(4-Bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide
CID 90645429
4-[6-(3-Fluoro-benzylamino)-imidazo[1,2-b]pyridazin-3-yl]-benzenesulfonamide
CID 24937716
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluorobenzenesulfonamide
CID 89464440
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide
CID 89464503
6-(Benzenesulfonyl)-3-bromo-2,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 1214629
4-[(4-Indazol-1-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 70691237
4-[[4-(3-Ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 70691239
4-[4-Amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
CID 90645418
4-[12-(4-Bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
CID 90645421

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-7-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide?
The IUPAC name of 4-[[2-amino-7-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide (CID 162395329) is 4-[[2-amino-7-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide.
What is the SMILES notation for 4-[[2-amino-7-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide?
The canonical SMILES for 4-[[2-amino-7-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide is Nc1nn2c(-c3ccc(Br)cc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[2-amino-7-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide?
The InChIKey is VPJWECUQRFSGFO-WCWDXBQESA-N. The full InChI is InChI=1S/C18H14BrN7O2S/c19-12-3-1-11(2-4-12)15-9-10-22-18-16(17(20)25-26(15)18)24-23-13-5-7-14(8-6-13)29(21,27)28/h1-10H,(H2,20,25)(H2,21,27,28)/b24-23+.
What are the key properties of 4-[[2-amino-7-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide?
4-[[2-amino-7-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide has a molecular weight of 472.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-7-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide is sourced from PubChem (CID 162395329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).