4-[2-[7-cyclopropyl-5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide

C23H16Cl2N4O2S — CID 11852718

IUPAC4-[2-[7-cyclopropyl-5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C#Cc2cnn3c(C4CC4)cc(-c4ccc(Cl)c(Cl)c4)nc23)cc1
InChIInChI=1S/C23H16Cl2N4O2S/c24-19-10-7-16(11-20(19)25)21-12-22(15-5-6-15)29-23(28-21)17(13-27-29)4-1-14-2-8-18(9-3-14)32(26,30)31/h2-3,7-13,15H,5-6H2,(H2,26,30,31)
InChIKeyDEETYHBNQIRXGP-UHFFFAOYSA-N
MW483.38 g/mol
LogP4.63
Rot. Bonds3

About 4-[2-[7-cyclopropyl-5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide

4-[2-[7-cyclopropyl-5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide (PubChem CID 11852718) has the molecular formula C23H16Cl2N4O2S and a molecular weight of 483.38 g/mol. Its IUPAC name is 4-[2-[7-cyclopropyl-5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[7-cyclopropyl-5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide
PubChem CID11852718
Molecular FormulaC23H16Cl2N4O2S
Molecular Weight483.38 g/mol
Exact Mass482.04
IUPAC Name4-[2-[7-cyclopropyl-5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C#Cc2cnn3c(C4CC4)cc(-c4ccc(Cl)c(Cl)c4)nc23)cc1
InChIInChI=1S/C23H16Cl2N4O2S/c24-19-10-7-16(11-20(19)25)21-12-22(15-5-6-15)29-23(28-21)17(13-27-29)4-1-14-2-8-18(9-3-14)32(26,30)31/h2-3,7-13,15H,5-6H2,(H2,26,30,31)
InChIKeyDEETYHBNQIRXGP-UHFFFAOYSA-N
XLogP4.63
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-cyclopropyl-5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide?
The IUPAC name of 4-[2-[7-cyclopropyl-5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide (CID 11852718) is 4-[2-[7-cyclopropyl-5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[7-cyclopropyl-5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[7-cyclopropyl-5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C#Cc2cnn3c(C4CC4)cc(-c4ccc(Cl)c(Cl)c4)nc23)cc1.
What is the InChIKey of 4-[2-[7-cyclopropyl-5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide?
The InChIKey is DEETYHBNQIRXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O2S/c24-19-10-7-16(11-20(19)25)21-12-22(15-5-6-15)29-23(28-21)17(13-27-29)4-1-14-2-8-18(9-3-14)32(26,30)31/h2-3,7-13,15H,5-6H2,(H2,26,30,31).
What are the key properties of 4-[2-[7-cyclopropyl-5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide?
4-[2-[7-cyclopropyl-5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide has a molecular weight of 483.38 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-cyclopropyl-5-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide is sourced from PubChem (CID 11852718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).