6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine

C19H23N5O2S — CID 154564077

IUPAC6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
SMILESCc1cc(S(=O)(=O)N2CCc3c(-c4ccccc4)nn(C)c3CC2)n(C)n1
InChIInChI=1S/C19H23N5O2S/c1-14-13-18(23(3)20-14)27(25,26)24-11-9-16-17(10-12-24)22(2)21-19(16)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3
InChIKeyMYVDHTIXNQPPRQ-UHFFFAOYSA-N
MW385.49 g/mol
LogP1.92
Rot. Bonds3

About 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine

6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine (PubChem CID 154564077) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
PubChem CID154564077
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
SMILESCc1cc(S(=O)(=O)N2CCc3c(-c4ccccc4)nn(C)c3CC2)n(C)n1
InChIInChI=1S/C19H23N5O2S/c1-14-13-18(23(3)20-14)27(25,26)24-11-9-16-17(10-12-24)22(2)21-19(16)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3
InChIKeyMYVDHTIXNQPPRQ-UHFFFAOYSA-N
XLogP1.92
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The IUPAC name of 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine (CID 154564077) is 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine.
What is the SMILES notation for 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The canonical SMILES for 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine is Cc1cc(S(=O)(=O)N2CCc3c(-c4ccccc4)nn(C)c3CC2)n(C)n1.
What is the InChIKey of 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The InChIKey is MYVDHTIXNQPPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-14-13-18(23(3)20-14)27(25,26)24-11-9-16-17(10-12-24)22(2)21-19(16)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3.
What are the key properties of 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine has a molecular weight of 385.49 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine is sourced from PubChem (CID 154564077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).