1-(4-fluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine

C19H19FN4 — CID 68558426

IUPAC1-(4-fluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCN1CCN(c2ccc(F)cc2)c2ccc(-c3cn[nH]c3)cc2C1
InChIInChI=1S/C19H19FN4/c1-23-8-9-24(18-5-3-17(20)4-6-18)19-7-2-14(10-15(19)13-23)16-11-21-22-12-16/h2-7,10-12H,8-9,13H2,1H3,(H,21,22)
InChIKeyPXKIQFFHVLILEJ-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.80
Rot. Bonds2

About 1-(4-fluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine

1-(4-fluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 68558426) has the molecular formula C19H19FN4 and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID68558426
Molecular FormulaC19H19FN4
Molecular Weight322.39 g/mol
Exact Mass322.16
IUPAC Name1-(4-fluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCN1CCN(c2ccc(F)cc2)c2ccc(-c3cn[nH]c3)cc2C1
InChIInChI=1S/C19H19FN4/c1-23-8-9-24(18-5-3-17(20)4-6-18)19-7-2-14(10-15(19)13-23)16-11-21-22-12-16/h2-7,10-12H,8-9,13H2,1H3,(H,21,22)
InChIKeyPXKIQFFHVLILEJ-UHFFFAOYSA-N
XLogP3.80
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(4-fluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 68558426) is 1-(4-fluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-(4-fluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine is CN1CCN(c2ccc(F)cc2)c2ccc(-c3cn[nH]c3)cc2C1.
What is the InChIKey of 1-(4-fluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is PXKIQFFHVLILEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4/c1-23-8-9-24(18-5-3-17(20)4-6-18)19-7-2-14(10-15(19)13-23)16-11-21-22-12-16/h2-7,10-12H,8-9,13H2,1H3,(H,21,22).
What are the key properties of 1-(4-fluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine?
1-(4-fluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 322.39 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 68558426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).