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

C19H18F2N4 — CID 68560076

IUPAC1-(3,5-difluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCN1CCN(c2cc(F)cc(F)c2)c2ccc(-c3cn[nH]c3)cc2C1
InChIInChI=1S/C19H18F2N4/c1-24-4-5-25(18-8-16(20)7-17(21)9-18)19-3-2-13(6-14(19)12-24)15-10-22-23-11-15/h2-3,6-11H,4-5,12H2,1H3,(H,22,23)
InChIKeyVINCYQWWBCFVDQ-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.94
Rot. Bonds2

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

1-(3,5-difluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 68560076) has the molecular formula C19H18F2N4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID68560076
Molecular FormulaC19H18F2N4
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name1-(3,5-difluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCN1CCN(c2cc(F)cc(F)c2)c2ccc(-c3cn[nH]c3)cc2C1
InChIInChI=1S/C19H18F2N4/c1-24-4-5-25(18-8-16(20)7-17(21)9-18)19-3-2-13(6-14(19)12-24)15-10-22-23-11-15/h2-3,6-11H,4-5,12H2,1H3,(H,22,23)
InChIKeyVINCYQWWBCFVDQ-UHFFFAOYSA-N
XLogP3.94
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(3,5-difluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 68560076) is 1-(3,5-difluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-(3,5-difluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine is CN1CCN(c2cc(F)cc(F)c2)c2ccc(-c3cn[nH]c3)cc2C1.
What is the InChIKey of 1-(3,5-difluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is VINCYQWWBCFVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4/c1-24-4-5-25(18-8-16(20)7-17(21)9-18)19-3-2-13(6-14(19)12-24)15-10-22-23-11-15/h2-3,6-11H,4-5,12H2,1H3,(H,22,23).
What are the key properties of 1-(3,5-difluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine?
1-(3,5-difluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 340.38 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-4-methyl-7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 68560076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).