2-[[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one

C21H18ClN5O6S — CID 146731761

IUPAC2-[[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one
SMILESO=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)cc12
InChIInChI=1S/C21H18ClN5O6S/c22-17-6-5-14(11-18(17)27(29)30)34(31,32)26-9-7-24(8-10-26)13-25-12-16-20(23-25)15-3-1-2-4-19(15)33-21(16)28/h1-6,11-12H,7-10,13H2
InChIKeyRICSDZOOAPWKKO-UHFFFAOYSA-N
MW503.92 g/mol
LogP2.67
Rot. Bonds5

About 2-[[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one

2-[[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one (PubChem CID 146731761) has the molecular formula C21H18ClN5O6S and a molecular weight of 503.92 g/mol. Its IUPAC name is 2-[[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one.

Molecular Properties

Compound Name2-[[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one
PubChem CID146731761
Molecular FormulaC21H18ClN5O6S
Molecular Weight503.92 g/mol
Exact Mass503.07
IUPAC Name2-[[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one
SMILESO=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)cc12
InChIInChI=1S/C21H18ClN5O6S/c22-17-6-5-14(11-18(17)27(29)30)34(31,32)26-9-7-24(8-10-26)13-25-12-16-20(23-25)15-3-1-2-4-19(15)33-21(16)28/h1-6,11-12H,7-10,13H2
InChIKeyRICSDZOOAPWKKO-UHFFFAOYSA-N
XLogP2.67
TPSA131.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.92
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 2-[[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one?
The IUPAC name of 2-[[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one (CID 146731761) is 2-[[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one.
What is the SMILES notation for 2-[[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one?
The canonical SMILES for 2-[[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one is O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)cc12.
What is the InChIKey of 2-[[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one?
The InChIKey is RICSDZOOAPWKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O6S/c22-17-6-5-14(11-18(17)27(29)30)34(31,32)26-9-7-24(8-10-26)13-25-12-16-20(23-25)15-3-1-2-4-19(15)33-21(16)28/h1-6,11-12H,7-10,13H2.
What are the key properties of 2-[[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one?
2-[[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one has a molecular weight of 503.92 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]chromeno[4,3-c]pyrazol-4-one is sourced from PubChem (CID 146731761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).