9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C23H22N4O2S — CID 58258825

IUPAC9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4cccc(-c5ccn[nH]5)c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C23H22N4O2S/c1-27-21-8-6-17(13-18(21)23-20-7-5-15(25-20)12-22(23)27)30(28,29)16-4-2-3-14(11-16)19-9-10-24-26-19/h2-4,6,8-11,13,15,20,25H,5,7,12H2,1H3,(H,24,26)
InChIKeyPPRBSDCAAZRDHI-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.75
Rot. Bonds3

About 9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 58258825) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID58258825
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4cccc(-c5ccn[nH]5)c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C23H22N4O2S/c1-27-21-8-6-17(13-18(21)23-20-7-5-15(25-20)12-22(23)27)30(28,29)16-4-2-3-14(11-16)19-9-10-24-26-19/h2-4,6,8-11,13,15,20,25H,5,7,12H2,1H3,(H,24,26)
InChIKeyPPRBSDCAAZRDHI-UHFFFAOYSA-N
XLogP3.75
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 58258825) is 9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is Cn1c2c(c3cc(S(=O)(=O)c4cccc(-c5ccn[nH]5)c4)ccc31)C1CCC(C2)N1.
What is the InChIKey of 9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is PPRBSDCAAZRDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-27-21-8-6-17(13-18(21)23-20-7-5-15(25-20)12-22(23)27)30(28,29)16-4-2-3-14(11-16)19-9-10-24-26-19/h2-4,6,8-11,13,15,20,25H,5,7,12H2,1H3,(H,24,26).
What are the key properties of 9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 418.52 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 58258825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).