(4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C12H15N5OS — CID 136669934

IUPAC(4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)c(C)c1[C@@H]1SCC(=O)Nc2[nH]ncc21
InChIInChI=1S/C12H15N5OS/c1-6-10(7(2)17(3)16-6)11-8-4-13-15-12(8)14-9(18)5-19-11/h4,11H,5H2,1-3H3,(H2,13,14,15,18)/t11-/m1/s1
InChIKeyFUQYGWNPQUSKEA-LLVKDONJSA-N
MW277.35 g/mol
LogP1.53
Rot. Bonds1

About (4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136669934) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is (4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136669934
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name(4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)c(C)c1[C@@H]1SCC(=O)Nc2[nH]ncc21
InChIInChI=1S/C12H15N5OS/c1-6-10(7(2)17(3)16-6)11-8-4-13-15-12(8)14-9(18)5-19-11/h4,11H,5H2,1-3H3,(H2,13,14,15,18)/t11-/m1/s1
InChIKeyFUQYGWNPQUSKEA-LLVKDONJSA-N
XLogP1.53
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136669934) is (4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C)c(C)c1[C@@H]1SCC(=O)Nc2[nH]ncc21.
What is the InChIKey of (4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is FUQYGWNPQUSKEA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-6-10(7(2)17(3)16-6)11-8-4-13-15-12(8)14-9(18)5-19-11/h4,11H,5H2,1-3H3,(H2,13,14,15,18)/t11-/m1/s1.
What are the key properties of (4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 277.35 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136669934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).