(1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C15H19N5O2S — CID 110196667

IUPAC(1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCCn1cc(S(=O)(=O)N2[C@H]3CC[C@@H]2c2cnc(C)nc2C3)cn1
InChIInChI=1S/C15H19N5O2S/c1-3-19-9-12(7-17-19)23(21,22)20-11-4-5-15(20)13-8-16-10(2)18-14(13)6-11/h7-9,11,15H,3-6H2,1-2H3/t11-,15+/m0/s1
InChIKeyGEHDBPTWPGKILV-XHDPSFHLSA-N
MW333.42 g/mol
LogP1.45
Rot. Bonds3

About (1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 110196667) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is (1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID110196667
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name(1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCCn1cc(S(=O)(=O)N2[C@H]3CC[C@@H]2c2cnc(C)nc2C3)cn1
InChIInChI=1S/C15H19N5O2S/c1-3-19-9-12(7-17-19)23(21,22)20-11-4-5-15(20)13-8-16-10(2)18-14(13)6-11/h7-9,11,15H,3-6H2,1-2H3/t11-,15+/m0/s1
InChIKeyGEHDBPTWPGKILV-XHDPSFHLSA-N
XLogP1.45
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 110196667) is (1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is CCn1cc(S(=O)(=O)N2[C@H]3CC[C@@H]2c2cnc(C)nc2C3)cn1.
What is the InChIKey of (1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is GEHDBPTWPGKILV-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-3-19-9-12(7-17-19)23(21,22)20-11-4-5-15(20)13-8-16-10(2)18-14(13)6-11/h7-9,11,15H,3-6H2,1-2H3/t11-,15+/m0/s1.
What are the key properties of (1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 333.42 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 110196667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).