3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine

C16H22N4 — CID 79910458

IUPAC3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1(C)CN(CCn2cccn2)c2ccccc2CN1
InChIInChI=1S/C16H22N4/c1-16(2)13-19(10-11-20-9-5-8-18-20)15-7-4-3-6-14(15)12-17-16/h3-9,17H,10-13H2,1-2H3
InChIKeyKQCCYQFPQZNSHQ-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.27
Rot. Bonds3

About 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine

3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 79910458) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID79910458
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1(C)CN(CCn2cccn2)c2ccccc2CN1
InChIInChI=1S/C16H22N4/c1-16(2)13-19(10-11-20-9-5-8-18-20)15-7-4-3-6-14(15)12-17-16/h3-9,17H,10-13H2,1-2H3
InChIKeyKQCCYQFPQZNSHQ-UHFFFAOYSA-N
XLogP2.27
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine (CID 79910458) is 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine is CC1(C)CN(CCn2cccn2)c2ccccc2CN1.
What is the InChIKey of 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is KQCCYQFPQZNSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-16(2)13-19(10-11-20-9-5-8-18-20)15-7-4-3-6-14(15)12-17-16/h3-9,17H,10-13H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine?
3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 270.38 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 79910458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).