N-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide

C27H19ClF3N5O2 — CID 135993841

IUPACN-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESO=C1CC(c2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)=Nc2cnn(Cc3ccccc3)c2N1
InChIInChI=1S/C27H19ClF3N5O2/c28-21-10-9-18(12-20(21)27(29,30)31)26(38)33-19-8-4-7-17(11-19)22-13-24(37)35-25-23(34-22)14-32-36(25)15-16-5-2-1-3-6-16/h1-12,14H,13,15H2,(H,33,38)(H,35,37)
InChIKeyQLQOCYLHRICUMN-UHFFFAOYSA-N
MW537.93 g/mol
LogP6.32
Rot. Bonds5

About N-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide

N-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide (PubChem CID 135993841) has the molecular formula C27H19ClF3N5O2 and a molecular weight of 537.93 g/mol. Its IUPAC name is N-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
PubChem CID135993841
Molecular FormulaC27H19ClF3N5O2
Molecular Weight537.93 g/mol
Exact Mass537.12
IUPAC NameN-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESO=C1CC(c2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)=Nc2cnn(Cc3ccccc3)c2N1
InChIInChI=1S/C27H19ClF3N5O2/c28-21-10-9-18(12-20(21)27(29,30)31)26(38)33-19-8-4-7-17(11-19)22-13-24(37)35-25-23(34-22)14-32-36(25)15-16-5-2-1-3-6-16/h1-12,14H,13,15H2,(H,33,38)(H,35,37)
InChIKeyQLQOCYLHRICUMN-UHFFFAOYSA-N
XLogP6.32
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.93
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide (CID 135993841) is N-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide is O=C1CC(c2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)=Nc2cnn(Cc3ccccc3)c2N1.
What is the InChIKey of N-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is QLQOCYLHRICUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N5O2/c28-21-10-9-18(12-20(21)27(29,30)31)26(38)33-19-8-4-7-17(11-19)22-13-24(37)35-25-23(34-22)14-32-36(25)15-16-5-2-1-3-6-16/h1-12,14H,13,15H2,(H,33,38)(H,35,37).
What are the key properties of N-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
N-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 537.93 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135993841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).