4-[5-(furan-2-yl)-1H-pyrazol-3-yl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C16H12N6OS — CID 6419287

IUPAC4-[5-(furan-2-yl)-1H-pyrazol-3-yl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1sc2ncn3nc(-c4cc(-c5ccco5)[nH]n4)nc3c2c1C
InChIInChI=1S/C16H12N6OS/c1-8-9(2)24-16-13(8)15-18-14(21-22(15)7-17-16)11-6-10(19-20-11)12-4-3-5-23-12/h3-7H,1-2H3,(H,19,20)
InChIKeyDSRDJKWBRLFGSA-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.61
Rot. Bonds2

About 4-[5-(furan-2-yl)-1H-pyrazol-3-yl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[5-(furan-2-yl)-1H-pyrazol-3-yl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 6419287) has the molecular formula C16H12N6OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 4-[5-(furan-2-yl)-1H-pyrazol-3-yl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[5-(furan-2-yl)-1H-pyrazol-3-yl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID6419287
Molecular FormulaC16H12N6OS
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name4-[5-(furan-2-yl)-1H-pyrazol-3-yl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1sc2ncn3nc(-c4cc(-c5ccco5)[nH]n4)nc3c2c1C
InChIInChI=1S/C16H12N6OS/c1-8-9(2)24-16-13(8)15-18-14(21-22(15)7-17-16)11-6-10(19-20-11)12-4-3-5-23-12/h3-7H,1-2H3,(H,19,20)
InChIKeyDSRDJKWBRLFGSA-UHFFFAOYSA-N
XLogP3.61
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(furan-2-yl)-1H-pyrazol-3-yl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[5-(furan-2-yl)-1H-pyrazol-3-yl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 6419287) is 4-[5-(furan-2-yl)-1H-pyrazol-3-yl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[5-(furan-2-yl)-1H-pyrazol-3-yl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[5-(furan-2-yl)-1H-pyrazol-3-yl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1sc2ncn3nc(-c4cc(-c5ccco5)[nH]n4)nc3c2c1C.
What is the InChIKey of 4-[5-(furan-2-yl)-1H-pyrazol-3-yl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is DSRDJKWBRLFGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6OS/c1-8-9(2)24-16-13(8)15-18-14(21-22(15)7-17-16)11-6-10(19-20-11)12-4-3-5-23-12/h3-7H,1-2H3,(H,19,20).
What are the key properties of 4-[5-(furan-2-yl)-1H-pyrazol-3-yl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[5-(furan-2-yl)-1H-pyrazol-3-yl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 336.38 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(furan-2-yl)-1H-pyrazol-3-yl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 6419287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).