1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine

C16H19Cl2FN4O2S — CID 78833769

IUPAC1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine
SMILESCc1nn(C)c(Cl)c1CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H19Cl2FN4O2S/c1-11-13(16(18)21(2)20-11)10-22-5-7-23(8-6-22)26(24,25)12-3-4-15(19)14(17)9-12/h3-4,9H,5-8,10H2,1-2H3
InChIKeyMWLXIKYNYLGKRI-UHFFFAOYSA-N
MW421.33 g/mol
LogP2.68
Rot. Bonds4

About 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine

1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine (PubChem CID 78833769) has the molecular formula C16H19Cl2FN4O2S and a molecular weight of 421.33 g/mol. Its IUPAC name is 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine
PubChem CID78833769
Molecular FormulaC16H19Cl2FN4O2S
Molecular Weight421.33 g/mol
Exact Mass420.06
IUPAC Name1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine
SMILESCc1nn(C)c(Cl)c1CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H19Cl2FN4O2S/c1-11-13(16(18)21(2)20-11)10-22-5-7-23(8-6-22)26(24,25)12-3-4-15(19)14(17)9-12/h3-4,9H,5-8,10H2,1-2H3
InChIKeyMWLXIKYNYLGKRI-UHFFFAOYSA-N
XLogP2.68
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine;hydrochloride
CID 163331809
1-(3,4-difluorophenyl)sulfonyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine
CID 22208261
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
CID 55832766
1-(4-propan-2-ylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
CID 22208399
1-(4-ethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
CID 22208397
1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
CID 22208104
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chlorophenyl)piperazine
CID 51326192
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine
CID 90561422
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(3-chlorophenyl)methyl]piperazine
CID 55907011

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine (CID 78833769) is 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine is Cc1nn(C)c(Cl)c1CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine?
The InChIKey is MWLXIKYNYLGKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2FN4O2S/c1-11-13(16(18)21(2)20-11)10-22-5-7-23(8-6-22)26(24,25)12-3-4-15(19)14(17)9-12/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine?
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine has a molecular weight of 421.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 78833769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).