1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C14H19N5OS — CID 135632744

IUPAC1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCn1cc(C2SCC(=O)Nc3c2cnn3C(C)(C)C)cn1
InChIInChI=1S/C14H19N5OS/c1-14(2,3)19-13-10(6-16-19)12(21-8-11(20)17-13)9-5-15-18(4)7-9/h5-7,12H,8H2,1-4H3,(H,17,20)
InChIKeyZDWDXIBJKHBDOY-UHFFFAOYSA-N
MW305.41 g/mol
LogP2.15
Rot. Bonds1

About 1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135632744) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135632744
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCn1cc(C2SCC(=O)Nc3c2cnn3C(C)(C)C)cn1
InChIInChI=1S/C14H19N5OS/c1-14(2,3)19-13-10(6-16-19)12(21-8-11(20)17-13)9-5-15-18(4)7-9/h5-7,12H,8H2,1-4H3,(H,17,20)
InChIKeyZDWDXIBJKHBDOY-UHFFFAOYSA-N
XLogP2.15
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135632744) is 1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cn1cc(C2SCC(=O)Nc3c2cnn3C(C)(C)C)cn1.
What is the InChIKey of 1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is ZDWDXIBJKHBDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-14(2,3)19-13-10(6-16-19)12(21-8-11(20)17-13)9-5-15-18(4)7-9/h5-7,12H,8H2,1-4H3,(H,17,20).
What are the key properties of 1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 305.41 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).