10-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

C17H15N3O2S — CID 158037751

IUPAC10-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESCC(=O)CSC1=NN=C(c2cc3cccc4c3n(c2=O)CC4)C1
InChIInChI=1S/C17H15N3O2S/c1-10(21)9-23-15-8-14(18-19-15)13-7-12-4-2-3-11-5-6-20(16(11)12)17(13)22/h2-4,7H,5-6,8-9H2,1H3
InChIKeyLDXRYEWJRKIYRX-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.39
Rot. Bonds3

About 10-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

10-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (PubChem CID 158037751) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 10-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

Molecular Properties

Compound Name10-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
PubChem CID158037751
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name10-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESCC(=O)CSC1=NN=C(c2cc3cccc4c3n(c2=O)CC4)C1
InChIInChI=1S/C17H15N3O2S/c1-10(21)9-23-15-8-14(18-19-15)13-7-12-4-2-3-11-5-6-20(16(11)12)17(13)22/h2-4,7H,5-6,8-9H2,1H3
InChIKeyLDXRYEWJRKIYRX-UHFFFAOYSA-N
XLogP2.39
TPSA63.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The IUPAC name of 10-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (CID 158037751) is 10-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.
What is the SMILES notation for 10-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The canonical SMILES for 10-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is CC(=O)CSC1=NN=C(c2cc3cccc4c3n(c2=O)CC4)C1.
What is the InChIKey of 10-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The InChIKey is LDXRYEWJRKIYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-10(21)9-23-15-8-14(18-19-15)13-7-12-4-2-3-11-5-6-20(16(11)12)17(13)22/h2-4,7H,5-6,8-9H2,1H3.
What are the key properties of 10-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
10-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one has a molecular weight of 325.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is sourced from PubChem (CID 158037751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).