2-methyl-5-[4-(2-nitrophenyl)piperazin-1-yl]pyrazolo[1,5-a]quinazoline

C21H20N6O2 — CID 34044557

IUPAC2-methyl-5-[4-(2-nitrophenyl)piperazin-1-yl]pyrazolo[1,5-a]quinazoline
SMILESCc1cc2nc(N3CCN(c4ccccc4[N+](=O)[O-])CC3)c3ccccc3n2n1
InChIInChI=1S/C21H20N6O2/c1-15-14-20-22-21(16-6-2-3-7-17(16)26(20)23-15)25-12-10-24(11-13-25)18-8-4-5-9-19(18)27(28)29/h2-9,14H,10-13H2,1H3
InChIKeyVRPQYWWYMDFPPV-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.43
Rot. Bonds3

About 2-methyl-5-[4-(2-nitrophenyl)piperazin-1-yl]pyrazolo[1,5-a]quinazoline

2-methyl-5-[4-(2-nitrophenyl)piperazin-1-yl]pyrazolo[1,5-a]quinazoline (PubChem CID 34044557) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-methyl-5-[4-(2-nitrophenyl)piperazin-1-yl]pyrazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name2-methyl-5-[4-(2-nitrophenyl)piperazin-1-yl]pyrazolo[1,5-a]quinazoline
PubChem CID34044557
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name2-methyl-5-[4-(2-nitrophenyl)piperazin-1-yl]pyrazolo[1,5-a]quinazoline
SMILESCc1cc2nc(N3CCN(c4ccccc4[N+](=O)[O-])CC3)c3ccccc3n2n1
InChIInChI=1S/C21H20N6O2/c1-15-14-20-22-21(16-6-2-3-7-17(16)26(20)23-15)25-12-10-24(11-13-25)18-8-4-5-9-19(18)27(28)29/h2-9,14H,10-13H2,1H3
InChIKeyVRPQYWWYMDFPPV-UHFFFAOYSA-N
XLogP3.43
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline
CID 8850818
ethyl 1-(2-methylpyrazolo[1,5-a]quinazolin-5-yl)piperidine-4-carboxylate
CID 8852975
2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27007991
5-nitro-8-[4-(2-nitrophenyl)piperazin-1-yl]quinoline
CID 2868370
ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane
CID 91421096
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
(3-methyl-1,2-oxazol-5-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825860
1-(6-fluoro-2-pyridinyl)-4-(2-nitrophenyl)piperazine
CID 60579272
3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 60579337
10-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acridin-9-one
CID 38505423
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine
CID 133423532
3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline
CID 46644311

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(2-nitrophenyl)piperazin-1-yl]pyrazolo[1,5-a]quinazoline?
The IUPAC name of 2-methyl-5-[4-(2-nitrophenyl)piperazin-1-yl]pyrazolo[1,5-a]quinazoline (CID 34044557) is 2-methyl-5-[4-(2-nitrophenyl)piperazin-1-yl]pyrazolo[1,5-a]quinazoline.
What is the SMILES notation for 2-methyl-5-[4-(2-nitrophenyl)piperazin-1-yl]pyrazolo[1,5-a]quinazoline?
The canonical SMILES for 2-methyl-5-[4-(2-nitrophenyl)piperazin-1-yl]pyrazolo[1,5-a]quinazoline is Cc1cc2nc(N3CCN(c4ccccc4[N+](=O)[O-])CC3)c3ccccc3n2n1.
What is the InChIKey of 2-methyl-5-[4-(2-nitrophenyl)piperazin-1-yl]pyrazolo[1,5-a]quinazoline?
The InChIKey is VRPQYWWYMDFPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-15-14-20-22-21(16-6-2-3-7-17(16)26(20)23-15)25-12-10-24(11-13-25)18-8-4-5-9-19(18)27(28)29/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-methyl-5-[4-(2-nitrophenyl)piperazin-1-yl]pyrazolo[1,5-a]quinazoline?
2-methyl-5-[4-(2-nitrophenyl)piperazin-1-yl]pyrazolo[1,5-a]quinazoline has a molecular weight of 388.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(2-nitrophenyl)piperazin-1-yl]pyrazolo[1,5-a]quinazoline is sourced from PubChem (CID 34044557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).