(3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C16H28N4S — CID 46953954

IUPAC(3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCn1cc(CN2C[C@@H]3CCCN3C[C@@H]2CCSC)cn1
InChIInChI=1S/C16H28N4S/c1-3-20-11-14(9-17-20)10-19-13-15-5-4-7-18(15)12-16(19)6-8-21-2/h9,11,15-16H,3-8,10,12-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyGZRFNHZMKJFCEE-HOTGVXAUSA-N
MW308.49 g/mol
LogP2.30
Rot. Bonds6

About (3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 46953954) has the molecular formula C16H28N4S and a molecular weight of 308.49 g/mol. Its IUPAC name is (3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID46953954
Molecular FormulaC16H28N4S
Molecular Weight308.49 g/mol
Exact Mass308.20
IUPAC Name(3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCn1cc(CN2C[C@@H]3CCCN3C[C@@H]2CCSC)cn1
InChIInChI=1S/C16H28N4S/c1-3-20-11-14(9-17-20)10-19-13-15-5-4-7-18(15)12-16(19)6-8-21-2/h9,11,15-16H,3-8,10,12-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyGZRFNHZMKJFCEE-HOTGVXAUSA-N
XLogP2.30
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 46953954) is (3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CCn1cc(CN2C[C@@H]3CCCN3C[C@@H]2CCSC)cn1.
What is the InChIKey of (3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is GZRFNHZMKJFCEE-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H28N4S/c1-3-20-11-14(9-17-20)10-19-13-15-5-4-7-18(15)12-16(19)6-8-21-2/h9,11,15-16H,3-8,10,12-13H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 308.49 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-2-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 46953954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).