(4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C13H17N5O2S — CID 96558460

IUPAC(4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)CS[C@@H]2c1cnn(C)c1
InChIInChI=1S/C13H17N5O2S/c1-7(2)18-12-10(13(20)16-18)11(21-6-9(19)15-12)8-4-14-17(3)5-8/h4-5,7,11H,6H2,1-3H3,(H,15,19)(H,16,20)/t11-/m1/s1
InChIKeyQDYQIIHKKLTULV-LLVKDONJSA-N
MW307.38 g/mol
LogP1.27
Rot. Bonds2

About (4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 96558460) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is (4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID96558460
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name(4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)CS[C@@H]2c1cnn(C)c1
InChIInChI=1S/C13H17N5O2S/c1-7(2)18-12-10(13(20)16-18)11(21-6-9(19)15-12)8-4-14-17(3)5-8/h4-5,7,11H,6H2,1-3H3,(H,15,19)(H,16,20)/t11-/m1/s1
InChIKeyQDYQIIHKKLTULV-LLVKDONJSA-N
XLogP1.27
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-(4-fluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 933928
(4R)-1-cyclohexyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96557095
1-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3712204
(4S)-4-(2-chloro-6-fluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97265282
(4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558829
(4S)-1-[(2S)-butan-2-yl]-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 753716
(4S)-4-(2-oxo-1H-pyridin-3-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97265727
4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71701575
(4S)-4-[3-(difluoromethoxy)phenyl]-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97266022
4-(2,4-difluorophenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71703450
(4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669554
(4S)-1-propan-2-yl-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97266139

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 96558460) is (4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CC(C)n1[nH]c(=O)c2c1NC(=O)CS[C@@H]2c1cnn(C)c1.
What is the InChIKey of (4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is QDYQIIHKKLTULV-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-7(2)18-12-10(13(20)16-18)11(21-6-9(19)15-12)8-4-14-17(3)5-8/h4-5,7,11H,6H2,1-3H3,(H,15,19)(H,16,20)/t11-/m1/s1.
What are the key properties of (4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 307.38 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1-methylpyrazol-4-yl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 96558460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).