(3S)-4-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine

C19H23N5O2S — CID 124609399

IUPAC(3S)-4-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1nn(C)c2ncc(S(=O)(=O)N3Cc4ccccc4N(C)C[C@@H]3C)cc12
InChIInChI=1S/C19H23N5O2S/c1-13-11-22(3)18-8-6-5-7-15(18)12-24(13)27(25,26)16-9-17-14(2)21-23(4)19(17)20-10-16/h5-10,13H,11-12H2,1-4H3/t13-/m0/s1
InChIKeyQBKKACDJKNVSBX-ZDUSSCGKSA-N
MW385.49 g/mol
LogP2.31
Rot. Bonds2

About (3S)-4-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine

(3S)-4-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 124609399) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is (3S)-4-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(3S)-4-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID124609399
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name(3S)-4-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1nn(C)c2ncc(S(=O)(=O)N3Cc4ccccc4N(C)C[C@@H]3C)cc12
InChIInChI=1S/C19H23N5O2S/c1-13-11-22(3)18-8-6-5-7-15(18)12-24(13)27(25,26)16-9-17-14(2)21-23(4)19(17)20-10-16/h5-10,13H,11-12H2,1-4H3/t13-/m0/s1
InChIKeyQBKKACDJKNVSBX-ZDUSSCGKSA-N
XLogP2.31
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (3S)-4-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 124609399) is (3S)-4-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (3S)-4-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (3S)-4-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine is Cc1nn(C)c2ncc(S(=O)(=O)N3Cc4ccccc4N(C)C[C@@H]3C)cc12.
What is the InChIKey of (3S)-4-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is QBKKACDJKNVSBX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-13-11-22(3)18-8-6-5-7-15(18)12-24(13)27(25,26)16-9-17-14(2)21-23(4)19(17)20-10-16/h5-10,13H,11-12H2,1-4H3/t13-/m0/s1.
What are the key properties of (3S)-4-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine?
(3S)-4-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 385.49 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfonyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 124609399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).