9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione

C22H18ClN5O2 — CID 137228776

IUPAC9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)n1[nH]c(=O)c(/N=N/c3ccccc3)c1N2
InChIInChI=1S/C22H18ClN5O2/c23-14-11-9-13(10-12-14)20-18-16(7-4-8-17(18)29)24-21-19(22(30)27-28(20)21)26-25-15-5-2-1-3-6-15/h1-3,5-6,9-12,20,24H,4,7-8H2,(H,27,30)/b26-25+
InChIKeySYGCXUJTXMCHKA-OCEACIFDSA-N
MW419.87 g/mol
LogP5.27
Rot. Bonds3

About 9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione

9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione (PubChem CID 137228776) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione.

Molecular Properties

Compound Name9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione
PubChem CID137228776
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)n1[nH]c(=O)c(/N=N/c3ccccc3)c1N2
InChIInChI=1S/C22H18ClN5O2/c23-14-11-9-13(10-12-14)20-18-16(7-4-8-17(18)29)24-21-19(22(30)27-28(20)21)26-25-15-5-2-1-3-6-15/h1-3,5-6,9-12,20,24H,4,7-8H2,(H,27,30)/b26-25+
InChIKeySYGCXUJTXMCHKA-OCEACIFDSA-N
XLogP5.27
TPSA91.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.87
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione
CID 137228732
3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one
CID 137228759
ethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate
CID 137228778
N-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide
CID 137228663
4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 137228641
(6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990377
(9R)-9-(4-chlorophenyl)-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 758592
4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile
CID 137228752
6-(4-chlorophenyl)-5-(furan-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 16645931
(6S)-6-(4-chlorophenyl)-5-(furan-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 25419967
(4R)-4-(4-chlorophenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 7590851
9-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656715

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione?
The IUPAC name of 9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione (CID 137228776) is 9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione.
What is the SMILES notation for 9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione?
The canonical SMILES for 9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione is O=C1CCCC2=C1C(c1ccc(Cl)cc1)n1[nH]c(=O)c(/N=N/c3ccccc3)c1N2.
What is the InChIKey of 9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione?
The InChIKey is SYGCXUJTXMCHKA-OCEACIFDSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c23-14-11-9-13(10-12-14)20-18-16(7-4-8-17(18)29)24-21-19(22(30)27-28(20)21)26-25-15-5-2-1-3-6-15/h1-3,5-6,9-12,20,24H,4,7-8H2,(H,27,30)/b26-25+.
What are the key properties of 9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione?
9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione has a molecular weight of 419.87 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-3-phenyldiazenyl-1,4,5,6,7,9-hexahydropyrazolo[5,1-b]quinazoline-2,8-dione is sourced from PubChem (CID 137228776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).