(4R)-6-(1-benzylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C20H20N4O — CID 121278140

IUPAC(4R)-6-(1-benzylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cnn(Cc4ccccc4)c3)c2N1
InChIInChI=1S/C20H20N4O/c1-14-10-19(25)23-18-9-5-8-17(20(18)22-14)16-11-21-24(13-16)12-15-6-3-2-4-7-15/h2-9,11,13-14,22H,10,12H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyIKKHRUHKKXOPLM-CQSZACIVSA-N
MW332.41 g/mol
LogP3.74
Rot. Bonds3

About (4R)-6-(1-benzylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-(1-benzylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121278140) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is (4R)-6-(1-benzylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-(1-benzylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121278140
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name(4R)-6-(1-benzylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cnn(Cc4ccccc4)c3)c2N1
InChIInChI=1S/C20H20N4O/c1-14-10-19(25)23-18-9-5-8-17(20(18)22-14)16-11-21-24(13-16)12-15-6-3-2-4-7-15/h2-9,11,13-14,22H,10,12H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyIKKHRUHKKXOPLM-CQSZACIVSA-N
XLogP3.74
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-(1-benzylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-(1-benzylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121278140) is (4R)-6-(1-benzylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-(1-benzylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-(1-benzylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cccc(-c3cnn(Cc4ccccc4)c3)c2N1.
What is the InChIKey of (4R)-6-(1-benzylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is IKKHRUHKKXOPLM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N4O/c1-14-10-19(25)23-18-9-5-8-17(20(18)22-14)16-11-21-24(13-16)12-15-6-3-2-4-7-15/h2-9,11,13-14,22H,10,12H2,1H3,(H,23,25)/t14-/m1/s1.
What are the key properties of (4R)-6-(1-benzylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-(1-benzylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 332.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(1-benzylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121278140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).