1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C17H19N7OS — CID 135635332

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cc(C)nc(-n2nc(C)c3c2NC(=O)CSC3c2cnn(C)c2)n1
InChIInChI=1S/C17H19N7OS/c1-9-5-10(2)20-17(19-9)24-16-14(11(3)22-24)15(26-8-13(25)21-16)12-6-18-23(4)7-12/h5-7,15H,8H2,1-4H3,(H,21,25)
InChIKeyPIWVNVHGCAZDRR-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.10
Rot. Bonds2

About 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135635332) has the molecular formula C17H19N7OS and a molecular weight of 369.45 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135635332
Molecular FormulaC17H19N7OS
Molecular Weight369.45 g/mol
Exact Mass369.14
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cc(C)nc(-n2nc(C)c3c2NC(=O)CSC3c2cnn(C)c2)n1
InChIInChI=1S/C17H19N7OS/c1-9-5-10(2)20-17(19-9)24-16-14(11(3)22-24)15(26-8-13(25)21-16)12-6-18-23(4)7-12/h5-7,15H,8H2,1-4H3,(H,21,25)
InChIKeyPIWVNVHGCAZDRR-UHFFFAOYSA-N
XLogP2.10
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135635332) is 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1cc(C)nc(-n2nc(C)c3c2NC(=O)CSC3c2cnn(C)c2)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is PIWVNVHGCAZDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7OS/c1-9-5-10(2)20-17(19-9)24-16-14(11(3)22-24)15(26-8-13(25)21-16)12-6-18-23(4)7-12/h5-7,15H,8H2,1-4H3,(H,21,25).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 369.45 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135635332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).