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

C18H13FN6S — CID 4775896

IUPAC4-[3-(4-fluorophenyl)-1H-pyrazol-5-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(-c5ccc(F)cc5)n[nH]4)nc3c2c1C
InChIInChI=1S/C18H13FN6S/c1-9-10(2)26-18-15(9)17-21-16(24-25(17)8-20-18)14-7-13(22-23-14)11-3-5-12(19)6-4-11/h3-8H,1-2H3,(H,22,23)
InChIKeyPHZIHCVEQZKRQW-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.15
Rot. Bonds2

About 4-[3-(4-fluorophenyl)-1H-pyrazol-5-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-[3-(4-fluorophenyl)-1H-pyrazol-5-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 4775896) has the molecular formula C18H13FN6S and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1H-pyrazol-5-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-[3-(4-fluorophenyl)-1H-pyrazol-5-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 CID4775896
Molecular FormulaC18H13FN6S
Molecular Weight364.41 g/mol
Exact Mass364.09
IUPAC Name4-[3-(4-fluorophenyl)-1H-pyrazol-5-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(-c5ccc(F)cc5)n[nH]4)nc3c2c1C
InChIInChI=1S/C18H13FN6S/c1-9-10(2)26-18-15(9)17-21-16(24-25(17)8-20-18)14-7-13(22-23-14)11-3-5-12(19)6-4-11/h3-8H,1-2H3,(H,22,23)
InChIKeyPHZIHCVEQZKRQW-UHFFFAOYSA-N
XLogP4.15
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1H-pyrazol-5-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-[3-(4-fluorophenyl)-1H-pyrazol-5-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 4775896) is 4-[3-(4-fluorophenyl)-1H-pyrazol-5-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-[3-(4-fluorophenyl)-1H-pyrazol-5-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-[3-(4-fluorophenyl)-1H-pyrazol-5-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(-c5ccc(F)cc5)n[nH]4)nc3c2c1C.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1H-pyrazol-5-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 PHZIHCVEQZKRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6S/c1-9-10(2)26-18-15(9)17-21-16(24-25(17)8-20-18)14-7-13(22-23-14)11-3-5-12(19)6-4-11/h3-8H,1-2H3,(H,22,23).
What are the key properties of 4-[3-(4-fluorophenyl)-1H-pyrazol-5-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-[3-(4-fluorophenyl)-1H-pyrazol-5-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 364.41 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1H-pyrazol-5-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 4775896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).