7-methyl-2-(trimethyl-λ4-sulfanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepine-3-carboxamide

C12H22N4OS — CID 166738899

IUPAC7-methyl-2-(trimethyl-λ4-sulfanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepine-3-carboxamide
SMILESCC1CCNc2c(C(N)=O)c(S(C)(C)C)nn2C1
InChIInChI=1S/C12H22N4OS/c1-8-5-6-14-11-9(10(13)17)12(18(2,3)4)15-16(11)7-8/h8,14H,5-7H2,1-4H3,(H2,13,17)
InChIKeyQFMNTIFWOCLFFS-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.49
Rot. Bonds2

About 7-methyl-2-(trimethyl-λ4-sulfanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepine-3-carboxamide

7-methyl-2-(trimethyl-λ4-sulfanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepine-3-carboxamide (PubChem CID 166738899) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 7-methyl-2-(trimethyl-λ4-sulfanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepine-3-carboxamide.

Molecular Properties

Compound Name7-methyl-2-(trimethyl-λ4-sulfanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepine-3-carboxamide
PubChem CID166738899
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name7-methyl-2-(trimethyl-λ4-sulfanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepine-3-carboxamide
SMILESCC1CCNc2c(C(N)=O)c(S(C)(C)C)nn2C1
InChIInChI=1S/C12H22N4OS/c1-8-5-6-14-11-9(10(13)17)12(18(2,3)4)15-16(11)7-8/h8,14H,5-7H2,1-4H3,(H2,13,17)
InChIKeyQFMNTIFWOCLFFS-UHFFFAOYSA-N
XLogP1.49
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(trimethyl-λ4-sulfanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepine-3-carboxamide?
The IUPAC name of 7-methyl-2-(trimethyl-λ4-sulfanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepine-3-carboxamide (CID 166738899) is 7-methyl-2-(trimethyl-λ4-sulfanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepine-3-carboxamide.
What is the SMILES notation for 7-methyl-2-(trimethyl-λ4-sulfanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepine-3-carboxamide?
The canonical SMILES for 7-methyl-2-(trimethyl-λ4-sulfanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepine-3-carboxamide is CC1CCNc2c(C(N)=O)c(S(C)(C)C)nn2C1.
What is the InChIKey of 7-methyl-2-(trimethyl-λ4-sulfanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepine-3-carboxamide?
The InChIKey is QFMNTIFWOCLFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-8-5-6-14-11-9(10(13)17)12(18(2,3)4)15-16(11)7-8/h8,14H,5-7H2,1-4H3,(H2,13,17).
What are the key properties of 7-methyl-2-(trimethyl-λ4-sulfanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepine-3-carboxamide?
7-methyl-2-(trimethyl-λ4-sulfanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepine-3-carboxamide has a molecular weight of 270.40 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(trimethyl-λ4-sulfanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepine-3-carboxamide is sourced from PubChem (CID 166738899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).