1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]butan-1-one

C20H21N3OS — CID 71104214

IUPAC1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]butan-1-one
SMILESCCCC(=O)c1nc2c(s1)-c1cc(-c3cnn(C)c3)ccc1CCC2
InChIInChI=1S/C20H21N3OS/c1-3-5-18(24)20-22-17-7-4-6-13-8-9-14(10-16(13)19(17)25-20)15-11-21-23(2)12-15/h8-12H,3-7H2,1-2H3
InChIKeyFSUPTTMQWYKZLD-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.68
Rot. Bonds4

About 1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]butan-1-one

1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]butan-1-one (PubChem CID 71104214) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]butan-1-one
PubChem CID71104214
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]butan-1-one
SMILESCCCC(=O)c1nc2c(s1)-c1cc(-c3cnn(C)c3)ccc1CCC2
InChIInChI=1S/C20H21N3OS/c1-3-5-18(24)20-22-17-7-4-6-13-8-9-14(10-16(13)19(17)25-20)15-11-21-23(2)12-15/h8-12H,3-7H2,1-2H3
InChIKeyFSUPTTMQWYKZLD-UHFFFAOYSA-N
XLogP4.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]butan-1-one?
The IUPAC name of 1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]butan-1-one (CID 71104214) is 1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]butan-1-one.
What is the SMILES notation for 1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]butan-1-one?
The canonical SMILES for 1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]butan-1-one is CCCC(=O)c1nc2c(s1)-c1cc(-c3cnn(C)c3)ccc1CCC2.
What is the InChIKey of 1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]butan-1-one?
The InChIKey is FSUPTTMQWYKZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-3-5-18(24)20-22-17-7-4-6-13-8-9-14(10-16(13)19(17)25-20)15-11-21-23(2)12-15/h8-12H,3-7H2,1-2H3.
What are the key properties of 1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]butan-1-one?
1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]butan-1-one has a molecular weight of 351.48 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[13-(1-methylpyrazol-4-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]butan-1-one is sourced from PubChem (CID 71104214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).