4-[3-(2-methylpyrazol-3-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C20H15F3N4O — CID 53316798

IUPAC4-[3-(2-methylpyrazol-3-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCn1nccc1-c1cccc(C2=Nc3ccc(C(F)(F)F)cc3NC(=O)C2)c1
InChIInChI=1S/C20H15F3N4O/c1-27-18(7-8-24-27)13-4-2-3-12(9-13)16-11-19(28)26-17-10-14(20(21,22)23)5-6-15(17)25-16/h2-10H,11H2,1H3,(H,26,28)
InChIKeyHCTPTSYQIAECHU-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.57
Rot. Bonds2

About 4-[3-(2-methylpyrazol-3-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-[3-(2-methylpyrazol-3-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 53316798) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 4-[3-(2-methylpyrazol-3-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-(2-methylpyrazol-3-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID53316798
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name4-[3-(2-methylpyrazol-3-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCn1nccc1-c1cccc(C2=Nc3ccc(C(F)(F)F)cc3NC(=O)C2)c1
InChIInChI=1S/C20H15F3N4O/c1-27-18(7-8-24-27)13-4-2-3-12(9-13)16-11-19(28)26-17-10-14(20(21,22)23)5-6-15(17)25-16/h2-10H,11H2,1H3,(H,26,28)
InChIKeyHCTPTSYQIAECHU-UHFFFAOYSA-N
XLogP4.57
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylpyrazol-3-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-(2-methylpyrazol-3-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 53316798) is 4-[3-(2-methylpyrazol-3-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-(2-methylpyrazol-3-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-(2-methylpyrazol-3-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cn1nccc1-c1cccc(C2=Nc3ccc(C(F)(F)F)cc3NC(=O)C2)c1.
What is the InChIKey of 4-[3-(2-methylpyrazol-3-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is HCTPTSYQIAECHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c1-27-18(7-8-24-27)13-4-2-3-12(9-13)16-11-19(28)26-17-10-14(20(21,22)23)5-6-15(17)25-16/h2-10H,11H2,1H3,(H,26,28).
What are the key properties of 4-[3-(2-methylpyrazol-3-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-(2-methylpyrazol-3-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 384.36 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylpyrazol-3-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 53316798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).