[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone

C25H22ClN5O3S — CID 4856321

IUPAC[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
SMILESO=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H22ClN5O3S/c26-20-8-10-22(11-9-20)35(33,34)30-15-13-29(14-16-30)25(32)23-18-31(21-6-2-1-3-7-21)28-24(23)19-5-4-12-27-17-19/h1-12,17-18H,13-16H2
InChIKeyGULWNKJYMMOFAO-UHFFFAOYSA-N
MW508.00 g/mol
LogP3.73
Rot. Bonds5

About [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone (PubChem CID 4856321) has the molecular formula C25H22ClN5O3S and a molecular weight of 508.00 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
PubChem CID4856321
Molecular FormulaC25H22ClN5O3S
Molecular Weight508.00 g/mol
Exact Mass507.11
IUPAC Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
SMILESO=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H22ClN5O3S/c26-20-8-10-22(11-9-20)35(33,34)30-15-13-29(14-16-30)25(32)23-18-31(21-6-2-1-3-7-21)28-24(23)19-5-4-12-27-17-19/h1-12,17-18H,13-16H2
InChIKeyGULWNKJYMMOFAO-UHFFFAOYSA-N
XLogP3.73
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone (CID 4856321) is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone is O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone?
The InChIKey is GULWNKJYMMOFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3S/c26-20-8-10-22(11-9-20)35(33,34)30-15-13-29(14-16-30)25(32)23-18-31(21-6-2-1-3-7-21)28-24(23)19-5-4-12-27-17-19/h1-12,17-18H,13-16H2.
What are the key properties of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone?
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone has a molecular weight of 508.00 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 4856321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).