1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C11H13N5OS — CID 136640085

IUPAC1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)c2c1C(c1ccn[nH]1)SCC(=O)N2
InChIInChI=1S/C11H13N5OS/c1-6-9-10(7-3-4-12-14-7)18-5-8(17)13-11(9)16(2)15-6/h3-4,10H,5H2,1-2H3,(H,12,14)(H,13,17)
InChIKeyYRPPXHNRCYBQKI-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.23
Rot. Bonds1

About 1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136640085) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136640085
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)c2c1C(c1ccn[nH]1)SCC(=O)N2
InChIInChI=1S/C11H13N5OS/c1-6-9-10(7-3-4-12-14-7)18-5-8(17)13-11(9)16(2)15-6/h3-4,10H,5H2,1-2H3,(H,12,14)(H,13,17)
InChIKeyYRPPXHNRCYBQKI-UHFFFAOYSA-N
XLogP1.23
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632491
4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
CID 135633014
1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136640049
4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135554126
4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135799706
1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632472
(4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669758
(4R)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669757
(4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669934
(4R)-4-(4-fluorophenyl)-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136892937
(4R)-4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950550
4-(2,6-dichlorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654918

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136640085) is 1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C)c2c1C(c1ccn[nH]1)SCC(=O)N2.
What is the InChIKey of 1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is YRPPXHNRCYBQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c1-6-9-10(7-3-4-12-14-7)18-5-8(17)13-11(9)16(2)15-6/h3-4,10H,5H2,1-2H3,(H,12,14)(H,13,17).
What are the key properties of 1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 263.33 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136640085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).