3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

C11H13N5OS — CID 135658523

IUPAC3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1C(c1cnn(C)c1)SCC(=O)N2
InChIInChI=1S/C11H13N5OS/c1-6-9-10(7-3-12-16(2)4-7)18-5-8(17)13-11(9)15-14-6/h3-4,10H,5H2,1-2H3,(H2,13,14,15,17)
InChIKeyJNYZYYAAMCHYHH-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.23
Rot. Bonds1

About 3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 135658523) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID135658523
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1C(c1cnn(C)c1)SCC(=O)N2
InChIInChI=1S/C11H13N5OS/c1-6-9-10(7-3-12-16(2)4-7)18-5-8(17)13-11(9)15-14-6/h3-4,10H,5H2,1-2H3,(H2,13,14,15,17)
InChIKeyJNYZYYAAMCHYHH-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

1-tert-butyl-4-(1,5-dimethyl-1H-pyrazol-4-yl)-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632650
1-tert-butyl-4-(1-methyl-1H-pyrazol-4-yl)-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632744
1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136216169
1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136640085
4-(1,3-dimethyl-1H-pyrazol-4-yl)-1-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632383
4-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-6,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(4H)-one
CID 135632387
4-(1,3-dimethyl-1H-pyrazol-4-yl)-1,3-dimethyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632491
1-tert-butyl-4-(1,3-dimethyl-1H-pyrazol-4-yl)-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632630
4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632839
1-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632845
4-(1,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632906
4-(1,5-dimethyl-1H-pyrazol-4-yl)-1,3-dimethyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632942

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of 3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 135658523) is 3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is Cc1[nH]nc2c1C(c1cnn(C)c1)SCC(=O)N2.
What is the InChIKey of 3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is JNYZYYAAMCHYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c1-6-9-10(7-3-12-16(2)4-7)18-5-8(17)13-11(9)15-14-6/h3-4,10H,5H2,1-2H3,(H2,13,14,15,17).
What are the key properties of 3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-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 3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135658523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).