(4-amino-3-ethyl-1-methylpyrazol-5-yl)-(1,4-thiazepan-4-yl)methanone

C12H20N4OS — CID 66123388

IUPAC(4-amino-3-ethyl-1-methylpyrazol-5-yl)-(1,4-thiazepan-4-yl)methanone
SMILESCCc1nn(C)c(C(=O)N2CCCSCC2)c1N
InChIInChI=1S/C12H20N4OS/c1-3-9-10(13)11(15(2)14-9)12(17)16-5-4-7-18-8-6-16/h3-8,13H2,1-2H3
InChIKeyIDOOBPDZLDFCFA-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.14
Rot. Bonds2

About (4-amino-3-ethyl-1-methylpyrazol-5-yl)-(1,4-thiazepan-4-yl)methanone

(4-amino-3-ethyl-1-methylpyrazol-5-yl)-(1,4-thiazepan-4-yl)methanone (PubChem CID 66123388) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is (4-amino-3-ethyl-1-methylpyrazol-5-yl)-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-ethyl-1-methylpyrazol-5-yl)-(1,4-thiazepan-4-yl)methanone
PubChem CID66123388
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name(4-amino-3-ethyl-1-methylpyrazol-5-yl)-(1,4-thiazepan-4-yl)methanone
SMILESCCc1nn(C)c(C(=O)N2CCCSCC2)c1N
InChIInChI=1S/C12H20N4OS/c1-3-9-10(13)11(15(2)14-9)12(17)16-5-4-7-18-8-6-16/h3-8,13H2,1-2H3
InChIKeyIDOOBPDZLDFCFA-UHFFFAOYSA-N
XLogP1.14
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3-ethyl-1-methylpyrazol-5-yl)-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of (4-amino-3-ethyl-1-methylpyrazol-5-yl)-(1,4-thiazepan-4-yl)methanone (CID 66123388) is (4-amino-3-ethyl-1-methylpyrazol-5-yl)-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (4-amino-3-ethyl-1-methylpyrazol-5-yl)-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (4-amino-3-ethyl-1-methylpyrazol-5-yl)-(1,4-thiazepan-4-yl)methanone is CCc1nn(C)c(C(=O)N2CCCSCC2)c1N.
What is the InChIKey of (4-amino-3-ethyl-1-methylpyrazol-5-yl)-(1,4-thiazepan-4-yl)methanone?
The InChIKey is IDOOBPDZLDFCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-3-9-10(13)11(15(2)14-9)12(17)16-5-4-7-18-8-6-16/h3-8,13H2,1-2H3.
What are the key properties of (4-amino-3-ethyl-1-methylpyrazol-5-yl)-(1,4-thiazepan-4-yl)methanone?
(4-amino-3-ethyl-1-methylpyrazol-5-yl)-(1,4-thiazepan-4-yl)methanone has a molecular weight of 268.39 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-ethyl-1-methylpyrazol-5-yl)-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 66123388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).