4-[1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C20H19N7O4S — CID 155535508

IUPAC4-[1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)c1
InChIInChI=1S/C20H19N7O4S/c28-27(29)16-2-1-3-17(10-16)32(30,31)25-8-5-15(6-9-25)26-12-14(11-24-26)19-18-4-7-21-20(18)23-13-22-19/h1-4,7,10-13,15H,5-6,8-9H2,(H,21,22,23)
InChIKeyUMDLAHOFZGIZCB-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.76
Rot. Bonds5

About 4-[1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 155535508) has the molecular formula C20H19N7O4S and a molecular weight of 453.48 g/mol. Its IUPAC name is 4-[1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID155535508
Molecular FormulaC20H19N7O4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC Name4-[1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)c1
InChIInChI=1S/C20H19N7O4S/c28-27(29)16-2-1-3-17(10-16)32(30,31)25-8-5-15(6-9-25)26-12-14(11-24-26)19-18-4-7-21-20(18)23-13-22-19/h1-4,7,10-13,15H,5-6,8-9H2,(H,21,22,23)
InChIKeyUMDLAHOFZGIZCB-UHFFFAOYSA-N
XLogP2.76
TPSA139.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
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 4-[1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 155535508) is 4-[1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)c1.
What is the InChIKey of 4-[1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is UMDLAHOFZGIZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O4S/c28-27(29)16-2-1-3-17(10-16)32(30,31)25-8-5-15(6-9-25)26-12-14(11-24-26)19-18-4-7-21-20(18)23-13-22-19/h1-4,7,10-13,15H,5-6,8-9H2,(H,21,22,23).
What are the key properties of 4-[1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 453.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 155535508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).