5-(1-methylpyrazol-4-yl)-2-oxo-14-(sulfamoylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C18H15N5O3S — CID 53310826

IUPAC5-(1-methylpyrazol-4-yl)-2-oxo-14-(sulfamoylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCn1cc(-c2cnc3ccc4ccc(NS(N)(=O)=O)cc4c(=O)c3c2)cn1
InChIInChI=1S/C18H15N5O3S/c1-23-10-13(9-21-23)12-6-16-17(20-8-12)5-3-11-2-4-14(22-27(19,25)26)7-15(11)18(16)24/h2-10,22H,1H3,(H2,19,25,26)
InChIKeyKKTIIYBITFAHGL-UHFFFAOYSA-N
MW381.42 g/mol
LogP1.76
Rot. Bonds3

About 5-(1-methylpyrazol-4-yl)-2-oxo-14-(sulfamoylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

5-(1-methylpyrazol-4-yl)-2-oxo-14-(sulfamoylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 53310826) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-oxo-14-(sulfamoylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-oxo-14-(sulfamoylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID53310826
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name5-(1-methylpyrazol-4-yl)-2-oxo-14-(sulfamoylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCn1cc(-c2cnc3ccc4ccc(NS(N)(=O)=O)cc4c(=O)c3c2)cn1
InChIInChI=1S/C18H15N5O3S/c1-23-10-13(9-21-23)12-6-16-17(20-8-12)5-3-11-2-4-14(22-27(19,25)26)7-15(11)18(16)24/h2-10,22H,1H3,(H2,19,25,26)
InChIKeyKKTIIYBITFAHGL-UHFFFAOYSA-N
XLogP1.76
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-2-oxo-14-(sulfamoylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-oxo-14-(sulfamoylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 53310826) is 5-(1-methylpyrazol-4-yl)-2-oxo-14-(sulfamoylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-oxo-14-(sulfamoylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-oxo-14-(sulfamoylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is Cn1cc(-c2cnc3ccc4ccc(NS(N)(=O)=O)cc4c(=O)c3c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-oxo-14-(sulfamoylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is KKTIIYBITFAHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-23-10-13(9-21-23)12-6-16-17(20-8-12)5-3-11-2-4-14(22-27(19,25)26)7-15(11)18(16)24/h2-10,22H,1H3,(H2,19,25,26).
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-oxo-14-(sulfamoylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
5-(1-methylpyrazol-4-yl)-2-oxo-14-(sulfamoylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 381.42 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-2-oxo-14-(sulfamoylamino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 53310826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).