4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C16H17N7OS — CID 135634628

IUPAC4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncccn2)c2c1C(c1cnn(C)c1C)SCC(=O)N2
InChIInChI=1S/C16H17N7OS/c1-9-13-14(11-7-19-22(3)10(11)2)25-8-12(24)20-15(13)23(21-9)16-17-5-4-6-18-16/h4-7,14H,8H2,1-3H3,(H,20,24)
InChIKeyPFZCMMYXRKUYHH-UHFFFAOYSA-N
MW355.43 g/mol
LogP1.79
Rot. Bonds2

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

4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135634628) has the molecular formula C16H17N7OS and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135634628
Molecular FormulaC16H17N7OS
Molecular Weight355.43 g/mol
Exact Mass355.12
IUPAC Name4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ncccn2)c2c1C(c1cnn(C)c1C)SCC(=O)N2
InChIInChI=1S/C16H17N7OS/c1-9-13-14(11-7-19-22(3)10(11)2)25-8-12(24)20-15(13)23(21-9)16-17-5-4-6-18-16/h4-7,14H,8H2,1-3H3,(H,20,24)
InChIKeyPFZCMMYXRKUYHH-UHFFFAOYSA-N
XLogP1.79
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135634628) is 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ncccn2)c2c1C(c1cnn(C)c1C)SCC(=O)N2.
What is the InChIKey of 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is PFZCMMYXRKUYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7OS/c1-9-13-14(11-7-19-22(3)10(11)2)25-8-12(24)20-15(13)23(21-9)16-17-5-4-6-18-16/h4-7,14H,8H2,1-3H3,(H,20,24).
What are the key properties of 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 355.43 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135634628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).