7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C22H17ClN6S — CID 135300053

IUPAC7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1c(C#Cc2cnn(C)c2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C22H17ClN6S/c1-13-18(9-4-15-10-25-28(3)12-15)30-22-20(13)21(16-5-7-17(23)8-6-16)24-11-19-27-26-14(2)29(19)22/h5-8,10,12H,11H2,1-3H3
InChIKeyZIPXXVGPBOWGRW-UHFFFAOYSA-N
MW432.94 g/mol
LogP4.08
Rot. Bonds1

About 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 135300053) has the molecular formula C22H17ClN6S and a molecular weight of 432.94 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID135300053
Molecular FormulaC22H17ClN6S
Molecular Weight432.94 g/mol
Exact Mass432.09
IUPAC Name7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1c(C#Cc2cnn(C)c2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
InChIInChI=1S/C22H17ClN6S/c1-13-18(9-4-15-10-25-28(3)12-15)30-22-20(13)21(16-5-7-17(23)8-6-16)24-11-19-27-26-14(2)29(19)22/h5-8,10,12H,11H2,1-3H3
InChIKeyZIPXXVGPBOWGRW-UHFFFAOYSA-N
XLogP4.08
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.94
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 135300053) is 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1c(C#Cc2cnn(C)c2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.
What is the InChIKey of 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is ZIPXXVGPBOWGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6S/c1-13-18(9-4-15-10-25-28(3)12-15)30-22-20(13)21(16-5-7-17(23)8-6-16)24-11-19-27-26-14(2)29(19)22/h5-8,10,12H,11H2,1-3H3.
What are the key properties of 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 432.94 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 135300053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).