2-[1-(3-methylsulfanylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

C17H19N5S — CID 70765573

IUPAC2-[1-(3-methylsulfanylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESCSc1cccc(-n2ccnc2-c2cc3n(n2)CCCNC3)c1
InChIInChI=1S/C17H19N5S/c1-23-15-5-2-4-13(10-15)21-9-7-19-17(21)16-11-14-12-18-6-3-8-22(14)20-16/h2,4-5,7,9-11,18H,3,6,8,12H2,1H3
InChIKeyUJXGALSKRNMXCP-UHFFFAOYSA-N
MW325.44 g/mol
LogP2.95
Rot. Bonds3

About 2-[1-(3-methylsulfanylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

2-[1-(3-methylsulfanylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 70765573) has the molecular formula C17H19N5S and a molecular weight of 325.44 g/mol. Its IUPAC name is 2-[1-(3-methylsulfanylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[1-(3-methylsulfanylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID70765573
Molecular FormulaC17H19N5S
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC Name2-[1-(3-methylsulfanylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESCSc1cccc(-n2ccnc2-c2cc3n(n2)CCCNC3)c1
InChIInChI=1S/C17H19N5S/c1-23-15-5-2-4-13(10-15)21-9-7-19-17(21)16-11-14-12-18-6-3-8-22(14)20-16/h2,4-5,7,9-11,18H,3,6,8,12H2,1H3
InChIKeyUJXGALSKRNMXCP-UHFFFAOYSA-N
XLogP2.95
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylsulfanylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[1-(3-methylsulfanylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (CID 70765573) is 2-[1-(3-methylsulfanylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[1-(3-methylsulfanylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[1-(3-methylsulfanylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is CSc1cccc(-n2ccnc2-c2cc3n(n2)CCCNC3)c1.
What is the InChIKey of 2-[1-(3-methylsulfanylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is UJXGALSKRNMXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c1-23-15-5-2-4-13(10-15)21-9-7-19-17(21)16-11-14-12-18-6-3-8-22(14)20-16/h2,4-5,7,9-11,18H,3,6,8,12H2,1H3.
What are the key properties of 2-[1-(3-methylsulfanylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
2-[1-(3-methylsulfanylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 325.44 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfanylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 70765573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).