3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine

C17H23N3O2S — CID 71997545

IUPAC3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCn1nc(C)c(S(=O)(=O)N2CCc3ccccc3CC2)c1C
InChIInChI=1S/C17H23N3O2S/c1-4-20-14(3)17(13(2)18-20)23(21,22)19-11-9-15-7-5-6-8-16(15)10-12-19/h5-8H,4,9-12H2,1-3H3
InChIKeyOEUNUDPRXNZTKL-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.31
Rot. Bonds3

About 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine

3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 71997545) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID71997545
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCn1nc(C)c(S(=O)(=O)N2CCc3ccccc3CC2)c1C
InChIInChI=1S/C17H23N3O2S/c1-4-20-14(3)17(13(2)18-20)23(21,22)19-11-9-15-7-5-6-8-16(15)10-12-19/h5-8H,4,9-12H2,1-3H3
InChIKeyOEUNUDPRXNZTKL-UHFFFAOYSA-N
XLogP2.31
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 53078869
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(4-methylphenoxy)piperidine
CID 72548861
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 20934020
2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole
CID 154581565
1-(2,3-dihydroindol-1-yl)-3-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]propan-1-one
CID 50794589
1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine
CID 19615127
1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 53078931
2-[[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
CID 126774260
6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)pyridazin-3-amine
CID 122347284
1-ethyl-3,5-dimethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-4-sulfonamide
CID 35764851
4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345269
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone
CID 18565340

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine (CID 71997545) is 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine is CCn1nc(C)c(S(=O)(=O)N2CCc3ccccc3CC2)c1C.
What is the InChIKey of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is OEUNUDPRXNZTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-4-20-14(3)17(13(2)18-20)23(21,22)19-11-9-15-7-5-6-8-16(15)10-12-19/h5-8H,4,9-12H2,1-3H3.
What are the key properties of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 333.46 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 71997545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).