3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline

C21H19ClN6O4S — CID 46644311

IUPAC3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline
SMILESCc1nn2c(nc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)c3ccccc32)c1Cl
InChIInChI=1S/C21H19ClN6O4S/c1-14-19(22)21-23-20(17-7-2-3-8-18(17)27(21)24-14)25-9-11-26(12-10-25)33(31,32)16-6-4-5-15(13-16)28(29)30/h2-8,13H,9-12H2,1H3
InChIKeyHOZLZSWAFMBVGD-UHFFFAOYSA-N
MW486.94 g/mol
LogP3.26
Rot. Bonds4

About 3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline

3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline (PubChem CID 46644311) has the molecular formula C21H19ClN6O4S and a molecular weight of 486.94 g/mol. Its IUPAC name is 3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline
PubChem CID46644311
Molecular FormulaC21H19ClN6O4S
Molecular Weight486.94 g/mol
Exact Mass486.09
IUPAC Name3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline
SMILESCc1nn2c(nc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)c3ccccc32)c1Cl
InChIInChI=1S/C21H19ClN6O4S/c1-14-19(22)21-23-20(17-7-2-3-8-18(17)27(21)24-14)25-9-11-26(12-10-25)33(31,32)16-6-4-5-15(13-16)28(29)30/h2-8,13H,9-12H2,1H3
InChIKeyHOZLZSWAFMBVGD-UHFFFAOYSA-N
XLogP3.26
TPSA113.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline?
The IUPAC name of 3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline (CID 46644311) is 3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline.
What is the SMILES notation for 3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline?
The canonical SMILES for 3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline is Cc1nn2c(nc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)c3ccccc32)c1Cl.
What is the InChIKey of 3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline?
The InChIKey is HOZLZSWAFMBVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O4S/c1-14-19(22)21-23-20(17-7-2-3-8-18(17)27(21)24-14)25-9-11-26(12-10-25)33(31,32)16-6-4-5-15(13-16)28(29)30/h2-8,13H,9-12H2,1H3.
What are the key properties of 3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline?
3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline has a molecular weight of 486.94 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline is sourced from PubChem (CID 46644311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).