(3-chloro-4-fluorophenyl)-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

C18H22ClFN4O3S — CID 53078935

IUPAC(3-chloro-4-fluorophenyl)-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)c1C
InChIInChI=1S/C18H22ClFN4O3S/c1-4-24-13(3)17(12(2)21-24)28(26,27)23-9-7-22(8-10-23)18(25)14-5-6-16(20)15(19)11-14/h5-6,11H,4,7-10H2,1-3H3
InChIKeyJZJHXPCIAYGVNF-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.46
Rot. Bonds4

About (3-chloro-4-fluorophenyl)-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 53078935) has the molecular formula C18H22ClFN4O3S and a molecular weight of 428.92 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID53078935
Molecular FormulaC18H22ClFN4O3S
Molecular Weight428.92 g/mol
Exact Mass428.11
IUPAC Name(3-chloro-4-fluorophenyl)-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)c1C
InChIInChI=1S/C18H22ClFN4O3S/c1-4-24-13(3)17(12(2)21-24)28(26,27)23-9-7-22(8-10-23)18(25)14-5-6-16(20)15(19)11-14/h5-6,11H,4,7-10H2,1-3H3
InChIKeyJZJHXPCIAYGVNF-UHFFFAOYSA-N
XLogP2.46
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 53078935) is (3-chloro-4-fluorophenyl)-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is CCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)c1C.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is JZJHXPCIAYGVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O3S/c1-4-24-13(3)17(12(2)21-24)28(26,27)23-9-7-22(8-10-23)18(25)14-5-6-16(20)15(19)11-14/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 428.92 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 53078935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).