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

C20H19N7O4S — CID 155523924

IUPAC4-[1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C20H19N7O4S/c28-27(29)17-3-1-2-4-18(17)32(30,31)25-9-6-15(7-10-25)26-12-14(11-24-26)19-16-5-8-21-20(16)23-13-22-19/h1-5,8,11-13,15H,6-7,9-10H2,(H,21,22,23)
InChIKeyOKHOUJNGWCNIBD-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.76
Rot. Bonds5

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

4-[1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 155523924) has the molecular formula C20H19N7O4S and a molecular weight of 453.48 g/mol. Its IUPAC name is 4-[1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID155523924
Molecular FormulaC20H19N7O4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC Name4-[1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C20H19N7O4S/c28-27(29)17-3-1-2-4-18(17)32(30,31)25-9-6-15(7-10-25)26-12-14(11-24-26)19-16-5-8-21-20(16)23-13-22-19/h1-5,8,11-13,15H,6-7,9-10H2,(H,21,22,23)
InChIKeyOKHOUJNGWCNIBD-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-(2-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 155523924) is 4-[1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1.
What is the InChIKey of 4-[1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is OKHOUJNGWCNIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O4S/c28-27(29)17-3-1-2-4-18(17)32(30,31)25-9-6-15(7-10-25)26-12-14(11-24-26)19-16-5-8-21-20(16)23-13-22-19/h1-5,8,11-13,15H,6-7,9-10H2,(H,21,22,23).
What are the key properties of 4-[1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[1-(2-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-(2-nitrophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 155523924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).