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

C14H16N4O3S — CID 121277861

IUPAC(4R)-4-methyl-6-(1-methylsulfonylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cnn(S(C)(=O)=O)c3)c2N1
InChIInChI=1S/C14H16N4O3S/c1-9-6-13(19)17-12-5-3-4-11(14(12)16-9)10-7-15-18(8-10)22(2,20)21/h3-5,7-9,16H,6H2,1-2H3,(H,17,19)/t9-/m1/s1
InChIKeyXCCFOJCWUKMXCJ-SECBINFHSA-N
MW320.37 g/mol
LogP1.50
Rot. Bonds2

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

(4R)-4-methyl-6-(1-methylsulfonylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121277861) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is (4R)-4-methyl-6-(1-methylsulfonylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-(1-methylsulfonylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121277861
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name(4R)-4-methyl-6-(1-methylsulfonylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cnn(S(C)(=O)=O)c3)c2N1
InChIInChI=1S/C14H16N4O3S/c1-9-6-13(19)17-12-5-3-4-11(14(12)16-9)10-7-15-18(8-10)22(2,20)21/h3-5,7-9,16H,6H2,1-2H3,(H,17,19)/t9-/m1/s1
InChIKeyXCCFOJCWUKMXCJ-SECBINFHSA-N
XLogP1.50
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4r)-6-(1-Tert-Butyl-1h-Pyrazol-4-Yl)-4-Methyl-1,3,4,5-Tetrahydro-2h-1,5-Benzodiazepin-2-One
CID 121277860
(4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121277864
(4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 133053823
(4R)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 133053844
(4R)-4-methyl-6-[1-(oxetan-3-
CID 121277952
US10206931, Example 288
CID 121278034
US10206931, Example 289
CID 121278035
(4R)-6-(1-benzylpyrazol-4-yl)-
CID 121278140
(4R)-6-(1-isopropylpyrazol-4-
CID 121278182
4-Methyl-6-[5-methyl-1-(1-
CID 121278183
(4R)-4-methyl-6-[3-methyl-1-
CID 121278184
(4S)-6-(1-tert-butylpyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 133053841

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-6-(1-methylsulfonylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-6-(1-methylsulfonylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121277861) is (4R)-4-methyl-6-(1-methylsulfonylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-6-(1-methylsulfonylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-6-(1-methylsulfonylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cccc(-c3cnn(S(C)(=O)=O)c3)c2N1.
What is the InChIKey of (4R)-4-methyl-6-(1-methylsulfonylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is XCCFOJCWUKMXCJ-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9-6-13(19)17-12-5-3-4-11(14(12)16-9)10-7-15-18(8-10)22(2,20)21/h3-5,7-9,16H,6H2,1-2H3,(H,17,19)/t9-/m1/s1.
What are the key properties of (4R)-4-methyl-6-(1-methylsulfonylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-6-(1-methylsulfonylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 320.37 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-(1-methylsulfonylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121277861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).