1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane

C19H27FN4O2S — CID 71790626

IUPAC1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane
SMILESCc1cc(C)n(CCN2CCCN(S(=O)(=O)Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C19H27FN4O2S/c1-16-13-17(2)24(21-16)12-10-22-7-4-8-23(11-9-22)27(25,26)15-18-5-3-6-19(20)14-18/h3,5-6,13-14H,4,7-12,15H2,1-2H3
InChIKeyCAGJOQJLWMKCLS-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.18
Rot. Bonds6

About 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane

1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane (PubChem CID 71790626) has the molecular formula C19H27FN4O2S and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane
PubChem CID71790626
Molecular FormulaC19H27FN4O2S
Molecular Weight394.52 g/mol
Exact Mass394.18
IUPAC Name1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane
SMILESCc1cc(C)n(CCN2CCCN(S(=O)(=O)Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C19H27FN4O2S/c1-16-13-17(2)24(21-16)12-10-22-7-4-8-23(11-9-22)27(25,26)15-18-5-3-6-19(20)14-18/h3,5-6,13-14H,4,7-12,15H2,1-2H3
InChIKeyCAGJOQJLWMKCLS-UHFFFAOYSA-N
XLogP2.18
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
CID 56513139
1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine
CID 90533594
1-[(3-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)piperazine
CID 121094988
1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride
CID 71790609
1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride
CID 71790611
1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]piperazine
CID 90561950
1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine
CID 110413546
4-cyclopropylidene-1-[(3-fluorophenyl)methylsulfonyl]piperidine
CID 121187196
1-[(3-fluorophenyl)methylsulfonyl]-4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine
CID 90560937
1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine
CID 56587176
4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine
CID 90495604
2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol
CID 63310011

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane?
The IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane (CID 71790626) is 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane is Cc1cc(C)n(CCN2CCCN(S(=O)(=O)Cc3cccc(F)c3)CC2)n1.
What is the InChIKey of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane?
The InChIKey is CAGJOQJLWMKCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O2S/c1-16-13-17(2)24(21-16)12-10-22-7-4-8-23(11-9-22)27(25,26)15-18-5-3-6-19(20)14-18/h3,5-6,13-14H,4,7-12,15H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane?
1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane has a molecular weight of 394.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane is sourced from PubChem (CID 71790626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).