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

C16H19N3O4S — CID 166290934

IUPAC1-(1,5-dimethylpyrazol-4-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid
SMILESCc1c(S(=O)(=O)N2CCC(C(=O)O)Cc3ccccc32)cnn1C
InChIInChI=1S/C16H19N3O4S/c1-11-15(10-17-18(11)2)24(22,23)19-8-7-13(16(20)21)9-12-5-3-4-6-14(12)19/h3-6,10,13H,7-9H2,1-2H3,(H,20,21)
InChIKeyJEEGETGHWBRDTR-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.57
Rot. Bonds3

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

1-(1,5-dimethylpyrazol-4-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid (PubChem CID 166290934) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-4-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid
PubChem CID166290934
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name1-(1,5-dimethylpyrazol-4-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid
SMILESCc1c(S(=O)(=O)N2CCC(C(=O)O)Cc3ccccc32)cnn1C
InChIInChI=1S/C16H19N3O4S/c1-11-15(10-17-18(11)2)24(22,23)19-8-7-13(16(20)21)9-12-5-3-4-6-14(12)19/h3-6,10,13H,7-9H2,1-2H3,(H,20,21)
InChIKeyJEEGETGHWBRDTR-UHFFFAOYSA-N
XLogP1.57
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid with MolForge

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Related Compounds

1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 126480885
ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 159380558
1-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 126662522
1,4-bis[(1,5-dimethylpyrazol-4-yl)sulfonyl]piperazine
CID 19582904
3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid
CID 9235357
3-[(3R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202781
3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202782
1-(trifluoromethoxycarbonyl)-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid
CID 154457534
(3R)-1-(2-hydroxy-5-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline-3-carboxamide
CID 94815017
[4-(2-chlorophenyl)piperazin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 51309762
1-(piperidine-4-carbonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106901905
[2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 92639965

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid?
The IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid (CID 166290934) is 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid is Cc1c(S(=O)(=O)N2CCC(C(=O)O)Cc3ccccc32)cnn1C.
What is the InChIKey of 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid?
The InChIKey is JEEGETGHWBRDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-11-15(10-17-18(11)2)24(22,23)19-8-7-13(16(20)21)9-12-5-3-4-6-14(12)19/h3-6,10,13H,7-9H2,1-2H3,(H,20,21).
What are the key properties of 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid?
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 166290934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).