6-(5-bromo-2-fluorophenyl)-3-(cyclopropylmethyl)-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-8-thiol

C17H19BrFN3S — CID 123309379

IUPAC6-(5-bromo-2-fluorophenyl)-3-(cyclopropylmethyl)-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-8-thiol
SMILESCC1(c2cc(Br)ccc2F)Cn2c(cnc2CC2CC2)C(S)N1
InChIInChI=1S/C17H19BrFN3S/c1-17(12-7-11(18)4-5-13(12)19)9-22-14(16(23)21-17)8-20-15(22)6-10-2-3-10/h4-5,7-8,10,16,21,23H,2-3,6,9H2,1H3
InChIKeyHECXJTQOWJOISZ-UHFFFAOYSA-N
MW396.33 g/mol
LogP4.18
Rot. Bonds3

About 6-(5-bromo-2-fluorophenyl)-3-(cyclopropylmethyl)-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-8-thiol

6-(5-bromo-2-fluorophenyl)-3-(cyclopropylmethyl)-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-8-thiol (PubChem CID 123309379) has the molecular formula C17H19BrFN3S and a molecular weight of 396.33 g/mol. Its IUPAC name is 6-(5-bromo-2-fluorophenyl)-3-(cyclopropylmethyl)-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-8-thiol.

Molecular Properties

Compound Name6-(5-bromo-2-fluorophenyl)-3-(cyclopropylmethyl)-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-8-thiol
PubChem CID123309379
Molecular FormulaC17H19BrFN3S
Molecular Weight396.33 g/mol
Exact Mass395.05
IUPAC Name6-(5-bromo-2-fluorophenyl)-3-(cyclopropylmethyl)-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-8-thiol
SMILESCC1(c2cc(Br)ccc2F)Cn2c(cnc2CC2CC2)C(S)N1
InChIInChI=1S/C17H19BrFN3S/c1-17(12-7-11(18)4-5-13(12)19)9-22-14(16(23)21-17)8-20-15(22)6-10-2-3-10/h4-5,7-8,10,16,21,23H,2-3,6,9H2,1H3
InChIKeyHECXJTQOWJOISZ-UHFFFAOYSA-N
XLogP4.18
TPSA29.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-fluorophenyl)-3-(cyclopropylmethyl)-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-8-thiol?
The IUPAC name of 6-(5-bromo-2-fluorophenyl)-3-(cyclopropylmethyl)-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-8-thiol (CID 123309379) is 6-(5-bromo-2-fluorophenyl)-3-(cyclopropylmethyl)-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-8-thiol.
What is the SMILES notation for 6-(5-bromo-2-fluorophenyl)-3-(cyclopropylmethyl)-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-8-thiol?
The canonical SMILES for 6-(5-bromo-2-fluorophenyl)-3-(cyclopropylmethyl)-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-8-thiol is CC1(c2cc(Br)ccc2F)Cn2c(cnc2CC2CC2)C(S)N1.
What is the InChIKey of 6-(5-bromo-2-fluorophenyl)-3-(cyclopropylmethyl)-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-8-thiol?
The InChIKey is HECXJTQOWJOISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN3S/c1-17(12-7-11(18)4-5-13(12)19)9-22-14(16(23)21-17)8-20-15(22)6-10-2-3-10/h4-5,7-8,10,16,21,23H,2-3,6,9H2,1H3.
What are the key properties of 6-(5-bromo-2-fluorophenyl)-3-(cyclopropylmethyl)-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-8-thiol?
6-(5-bromo-2-fluorophenyl)-3-(cyclopropylmethyl)-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-8-thiol has a molecular weight of 396.33 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-fluorophenyl)-3-(cyclopropylmethyl)-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-8-thiol is sourced from PubChem (CID 123309379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).