[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C24H29ClN8O3S — CID 53336532

IUPAC[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCn1cc(C(=O)N2CCN(c3ncccn3)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1
InChIInChI=1S/C24H29ClN8O3S/c1-2-32-18-19(23(34)30-10-12-31(13-11-30)24-26-8-5-9-27-24)22(28-32)37(35,36)33-16-14-29(15-17-33)21-7-4-3-6-20(21)25/h3-9,18H,2,10-17H2,1H3
InChIKeyBSTZNQIYYDQUBV-UHFFFAOYSA-N
MW545.07 g/mol
LogP1.82
Rot. Bonds6

About [3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 53336532) has the molecular formula C24H29ClN8O3S and a molecular weight of 545.07 g/mol. Its IUPAC name is [3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID53336532
Molecular FormulaC24H29ClN8O3S
Molecular Weight545.07 g/mol
Exact Mass544.18
IUPAC Name[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCn1cc(C(=O)N2CCN(c3ncccn3)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1
InChIInChI=1S/C24H29ClN8O3S/c1-2-32-18-19(23(34)30-10-12-31(13-11-30)24-26-8-5-9-27-24)22(28-32)37(35,36)33-16-14-29(15-17-33)21-7-4-3-6-20(21)25/h3-9,18H,2,10-17H2,1H3
InChIKeyBSTZNQIYYDQUBV-UHFFFAOYSA-N
XLogP1.82
TPSA107.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.07
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 53336532) is [3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CCn1cc(C(=O)N2CCN(c3ncccn3)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1.
What is the InChIKey of [3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is BSTZNQIYYDQUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN8O3S/c1-2-32-18-19(23(34)30-10-12-31(13-11-30)24-26-8-5-9-27-24)22(28-32)37(35,36)33-16-14-29(15-17-33)21-7-4-3-6-20(21)25/h3-9,18H,2,10-17H2,1H3.
What are the key properties of [3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 545.07 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53336532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).