1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine

C18H15F3N4O2S — CID 137293846

IUPAC1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine
SMILESCn1ncc2c1Nc1ccccc1N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C18H15F3N4O2S/c1-24-17-12(10-22-24)11-25(16-5-3-2-4-15(16)23-17)28(26,27)14-8-6-13(7-9-14)18(19,20)21/h2-10,23H,11H2,1H3
InChIKeyAZMBGVJDCVRVCO-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.89
Rot. Bonds2

About 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine

1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine (PubChem CID 137293846) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine.

Molecular Properties

Compound Name1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine
PubChem CID137293846
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine
SMILESCn1ncc2c1Nc1ccccc1N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C18H15F3N4O2S/c1-24-17-12(10-22-24)11-25(16-5-3-2-4-15(16)23-17)28(26,27)14-8-6-13(7-9-14)18(19,20)21/h2-10,23H,11H2,1H3
InChIKeyAZMBGVJDCVRVCO-UHFFFAOYSA-N
XLogP3.89
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine?
The IUPAC name of 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine (CID 137293846) is 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine.
What is the SMILES notation for 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine?
The canonical SMILES for 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine is Cn1ncc2c1Nc1ccccc1N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine?
The InChIKey is AZMBGVJDCVRVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c1-24-17-12(10-22-24)11-25(16-5-3-2-4-15(16)23-17)28(26,27)14-8-6-13(7-9-14)18(19,20)21/h2-10,23H,11H2,1H3.
What are the key properties of 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine?
1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine has a molecular weight of 408.41 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine is sourced from PubChem (CID 137293846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).