5-[2-[5-(4-chlorophenyl)-7-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide

C21H17ClN4O3S2 — CID 67000909

IUPAC5-[2-[5-(4-chlorophenyl)-7-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide
SMILESCC(C)(O)c1cc(-c2ccc(Cl)cc2)nc2c(C#Cc3ccc(S(N)(=O)=O)s3)cnn12
InChIInChI=1S/C21H17ClN4O3S2/c1-21(2,27)18-11-17(13-3-6-15(22)7-4-13)25-20-14(12-24-26(18)20)5-8-16-9-10-19(30-16)31(23,28)29/h3-4,6-7,9-12,27H,1-2H3,(H2,23,28,29)
InChIKeyIDFBZDYFEGHRSY-UHFFFAOYSA-N
MW472.98 g/mol
LogP3.39
Rot. Bonds3

About 5-[2-[5-(4-chlorophenyl)-7-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide

5-[2-[5-(4-chlorophenyl)-7-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide (PubChem CID 67000909) has the molecular formula C21H17ClN4O3S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 5-[2-[5-(4-chlorophenyl)-7-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[2-[5-(4-chlorophenyl)-7-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide
PubChem CID67000909
Molecular FormulaC21H17ClN4O3S2
Molecular Weight472.98 g/mol
Exact Mass472.04
IUPAC Name5-[2-[5-(4-chlorophenyl)-7-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide
SMILESCC(C)(O)c1cc(-c2ccc(Cl)cc2)nc2c(C#Cc3ccc(S(N)(=O)=O)s3)cnn12
InChIInChI=1S/C21H17ClN4O3S2/c1-21(2,27)18-11-17(13-3-6-15(22)7-4-13)25-20-14(12-24-26(18)20)5-8-16-9-10-19(30-16)31(23,28)29/h3-4,6-7,9-12,27H,1-2H3,(H2,23,28,29)
InChIKeyIDFBZDYFEGHRSY-UHFFFAOYSA-N
XLogP3.39
TPSA110.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[2-[5-(4-chlorophenyl)-7-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide?
The IUPAC name of 5-[2-[5-(4-chlorophenyl)-7-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide (CID 67000909) is 5-[2-[5-(4-chlorophenyl)-7-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[2-[5-(4-chlorophenyl)-7-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[2-[5-(4-chlorophenyl)-7-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide is CC(C)(O)c1cc(-c2ccc(Cl)cc2)nc2c(C#Cc3ccc(S(N)(=O)=O)s3)cnn12.
What is the InChIKey of 5-[2-[5-(4-chlorophenyl)-7-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide?
The InChIKey is IDFBZDYFEGHRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S2/c1-21(2,27)18-11-17(13-3-6-15(22)7-4-13)25-20-14(12-24-26(18)20)5-8-16-9-10-19(30-16)31(23,28)29/h3-4,6-7,9-12,27H,1-2H3,(H2,23,28,29).
What are the key properties of 5-[2-[5-(4-chlorophenyl)-7-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide?
5-[2-[5-(4-chlorophenyl)-7-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide has a molecular weight of 472.98 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(4-chlorophenyl)-7-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide is sourced from PubChem (CID 67000909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).