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

C14H19N5OS — CID 135632956

IUPAC4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCn1cc(C2SCC(=O)Nc3c2c(C)nn3C)c(C)n1
InChIInChI=1S/C14H19N5OS/c1-5-19-6-10(8(2)17-19)13-12-9(3)16-18(4)14(12)15-11(20)7-21-13/h6,13H,5,7H2,1-4H3,(H,15,20)
InChIKeyQAHTZKSKTAOJHV-UHFFFAOYSA-N
MW305.41 g/mol
LogP2.03
Rot. Bonds2

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

4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135632956) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135632956
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCn1cc(C2SCC(=O)Nc3c2c(C)nn3C)c(C)n1
InChIInChI=1S/C14H19N5OS/c1-5-19-6-10(8(2)17-19)13-12-9(3)16-18(4)14(12)15-11(20)7-21-13/h6,13H,5,7H2,1-4H3,(H,15,20)
InChIKeyQAHTZKSKTAOJHV-UHFFFAOYSA-N
XLogP2.03
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135632956) is 4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CCn1cc(C2SCC(=O)Nc3c2c(C)nn3C)c(C)n1.
What is the InChIKey of 4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is QAHTZKSKTAOJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-5-19-6-10(8(2)17-19)13-12-9(3)16-18(4)14(12)15-11(20)7-21-13/h6,13H,5,7H2,1-4H3,(H,15,20).
What are the key properties of 4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 305.41 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).