5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine

C14H18N4O2S — CID 64852168

IUPAC5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCNc2ccccc21
InChIInChI=1S/C14H18N4O2S/c1-10-14(11(2)17-16-10)21(19,20)18-9-5-8-15-12-6-3-4-7-13(12)18/h3-4,6-7,15H,5,8-9H2,1-2H3,(H,16,17)
InChIKeyLOCZHVCNSROJJH-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.04
Rot. Bonds2

About 5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine

5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 64852168) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID64852168
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCNc2ccccc21
InChIInChI=1S/C14H18N4O2S/c1-10-14(11(2)17-16-10)21(19,20)18-9-5-8-15-12-6-3-4-7-13(12)18/h3-4,6-7,15H,5,8-9H2,1-2H3,(H,16,17)
InChIKeyLOCZHVCNSROJJH-UHFFFAOYSA-N
XLogP2.04
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 64852168) is 5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCCNc2ccccc21.
What is the InChIKey of 5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is LOCZHVCNSROJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-10-14(11(2)17-16-10)21(19,20)18-9-5-8-15-12-6-3-4-7-13(12)18/h3-4,6-7,15H,5,8-9H2,1-2H3,(H,16,17).
What are the key properties of 5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 306.39 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 64852168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).