1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine

C17H24N4O2S — CID 154780546

IUPAC1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCC1CN(C)c2ccccc2N(S(=O)(=O)c2cnn(C(C)C)c2)C1
InChIInChI=1S/C17H24N4O2S/c1-13(2)20-12-15(9-18-20)24(22,23)21-11-14(3)10-19(4)16-7-5-6-8-17(16)21/h5-9,12-14H,10-11H2,1-4H3
InChIKeyQZQNBBVUKDBDJE-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.75
Rot. Bonds3

About 1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine

1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine (PubChem CID 154780546) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine.

Molecular Properties

Compound Name1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine
PubChem CID154780546
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCC1CN(C)c2ccccc2N(S(=O)(=O)c2cnn(C(C)C)c2)C1
InChIInChI=1S/C17H24N4O2S/c1-13(2)20-12-15(9-18-20)24(22,23)21-11-14(3)10-19(4)16-7-5-6-8-17(16)21/h5-9,12-14H,10-11H2,1-4H3
InChIKeyQZQNBBVUKDBDJE-UHFFFAOYSA-N
XLogP2.75
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine?
The IUPAC name of 1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine (CID 154780546) is 1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine.
What is the SMILES notation for 1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine?
The canonical SMILES for 1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine is CC1CN(C)c2ccccc2N(S(=O)(=O)c2cnn(C(C)C)c2)C1.
What is the InChIKey of 1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine?
The InChIKey is QZQNBBVUKDBDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-13(2)20-12-15(9-18-20)24(22,23)21-11-14(3)10-19(4)16-7-5-6-8-17(16)21/h5-9,12-14H,10-11H2,1-4H3.
What are the key properties of 1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine?
1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine has a molecular weight of 348.47 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine is sourced from PubChem (CID 154780546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).