4,4-dimethyl-1-[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dihydro-2,3-benzodiazepine

C27H23F3N4 — CID 174763766

IUPAC4,4-dimethyl-1-[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dihydro-2,3-benzodiazepine
SMILESCC1(C)Cc2ccccc2C(c2ccc(-n3nc(-c4ccccc4)cc3C(F)(F)F)cc2)=NN1
InChIInChI=1S/C27H23F3N4/c1-26(2)17-20-10-6-7-11-22(20)25(31-33-26)19-12-14-21(15-13-19)34-24(27(28,29)30)16-23(32-34)18-8-4-3-5-9-18/h3-16,33H,17H2,1-2H3
InChIKeyFJZRACXXJLIEDB-UHFFFAOYSA-N
MW460.50 g/mol
LogP6.23
Rot. Bonds3

About 4,4-dimethyl-1-[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dihydro-2,3-benzodiazepine

4,4-dimethyl-1-[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dihydro-2,3-benzodiazepine (PubChem CID 174763766) has the molecular formula C27H23F3N4 and a molecular weight of 460.50 g/mol. Its IUPAC name is 4,4-dimethyl-1-[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dihydro-2,3-benzodiazepine.

Molecular Properties

Compound Name4,4-dimethyl-1-[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dihydro-2,3-benzodiazepine
PubChem CID174763766
Molecular FormulaC27H23F3N4
Molecular Weight460.50 g/mol
Exact Mass460.19
IUPAC Name4,4-dimethyl-1-[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dihydro-2,3-benzodiazepine
SMILESCC1(C)Cc2ccccc2C(c2ccc(-n3nc(-c4ccccc4)cc3C(F)(F)F)cc2)=NN1
InChIInChI=1S/C27H23F3N4/c1-26(2)17-20-10-6-7-11-22(20)25(31-33-26)19-12-14-21(15-13-19)34-24(27(28,29)30)16-23(32-34)18-8-4-3-5-9-18/h3-16,33H,17H2,1-2H3
InChIKeyFJZRACXXJLIEDB-UHFFFAOYSA-N
XLogP6.23
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dihydro-2,3-benzodiazepine?
The IUPAC name of 4,4-dimethyl-1-[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dihydro-2,3-benzodiazepine (CID 174763766) is 4,4-dimethyl-1-[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dihydro-2,3-benzodiazepine.
What is the SMILES notation for 4,4-dimethyl-1-[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dihydro-2,3-benzodiazepine?
The canonical SMILES for 4,4-dimethyl-1-[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dihydro-2,3-benzodiazepine is CC1(C)Cc2ccccc2C(c2ccc(-n3nc(-c4ccccc4)cc3C(F)(F)F)cc2)=NN1.
What is the InChIKey of 4,4-dimethyl-1-[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dihydro-2,3-benzodiazepine?
The InChIKey is FJZRACXXJLIEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4/c1-26(2)17-20-10-6-7-11-22(20)25(31-33-26)19-12-14-21(15-13-19)34-24(27(28,29)30)16-23(32-34)18-8-4-3-5-9-18/h3-16,33H,17H2,1-2H3.
What are the key properties of 4,4-dimethyl-1-[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dihydro-2,3-benzodiazepine?
4,4-dimethyl-1-[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dihydro-2,3-benzodiazepine has a molecular weight of 460.50 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dihydro-2,3-benzodiazepine is sourced from PubChem (CID 174763766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).