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

C20H19ClN6O2S — CID 155519993

IUPAC4-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C20H19ClN6O2S/c21-15-1-3-17(4-2-15)30(28,29)26-9-6-16(7-10-26)27-12-14(11-25-27)19-18-5-8-22-20(18)24-13-23-19/h1-5,8,11-13,16H,6-7,9-10H2,(H,22,23,24)
InChIKeyPKKMFPKIWKFGHU-UHFFFAOYSA-N
MW442.93 g/mol
LogP3.50
Rot. Bonds4

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

4-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 155519993) has the molecular formula C20H19ClN6O2S and a molecular weight of 442.93 g/mol. Its IUPAC name is 4-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID155519993
Molecular FormulaC20H19ClN6O2S
Molecular Weight442.93 g/mol
Exact Mass442.10
IUPAC Name4-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C20H19ClN6O2S/c21-15-1-3-17(4-2-15)30(28,29)26-9-6-16(7-10-26)27-12-14(11-25-27)19-18-5-8-22-20(18)24-13-23-19/h1-5,8,11-13,16H,6-7,9-10H2,(H,22,23,24)
InChIKeyPKKMFPKIWKFGHU-UHFFFAOYSA-N
XLogP3.50
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 155519993) is 4-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is O=S(=O)(c1ccc(Cl)cc1)N1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1.
What is the InChIKey of 4-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is PKKMFPKIWKFGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2S/c21-15-1-3-17(4-2-15)30(28,29)26-9-6-16(7-10-26)27-12-14(11-25-27)19-18-5-8-22-20(18)24-13-23-19/h1-5,8,11-13,16H,6-7,9-10H2,(H,22,23,24).
What are the key properties of 4-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 442.93 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 155519993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).