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

C16H20N4O — CID 121278182

IUPAC(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC(C)n1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1
InChIInChI=1S/C16H20N4O/c1-10(2)20-9-12(8-17-20)13-5-4-6-14-16(13)18-11(3)7-15(21)19-14/h4-6,8-11,18H,7H2,1-3H3,(H,19,21)/t11-/m1/s1
InChIKeyCJFPISYIEUSNPO-LLVKDONJSA-N
MW284.36 g/mol
LogP3.27
Rot. Bonds2

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

(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121278182) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is (4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121278182
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC(C)n1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1
InChIInChI=1S/C16H20N4O/c1-10(2)20-9-12(8-17-20)13-5-4-6-14-16(13)18-11(3)7-15(21)19-14/h4-6,8-11,18H,7H2,1-3H3,(H,19,21)/t11-/m1/s1
InChIKeyCJFPISYIEUSNPO-LLVKDONJSA-N
XLogP3.27
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121278182) is (4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is CC(C)n1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1.
What is the InChIKey of (4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is CJFPISYIEUSNPO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N4O/c1-10(2)20-9-12(8-17-20)13-5-4-6-14-16(13)18-11(3)7-15(21)19-14/h4-6,8-11,18H,7H2,1-3H3,(H,19,21)/t11-/m1/s1.
What are the key properties of (4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 284.36 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121278182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).