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

C18H13FN6O — CID 20927913

IUPAC4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1oc2ncn3nc(-c4cc(-c5ccc(F)cc5)n[nH]4)nc3c2c1C
InChIInChI=1S/C18H13FN6O/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)
InChIKeyVLRRKFLQAAQCIF-UHFFFAOYSA-N
MW348.34 g/mol
LogP3.68
Rot. Bonds2

About 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-11,12-dimethyl-10-oxa-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-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 20927913) has the molecular formula C18H13FN6O and a molecular weight of 348.34 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-11,12-dimethyl-10-oxa-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-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID20927913
Molecular FormulaC18H13FN6O
Molecular Weight348.34 g/mol
Exact Mass348.11
IUPAC Name4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1oc2ncn3nc(-c4cc(-c5ccc(F)cc5)n[nH]4)nc3c2c1C
InChIInChI=1S/C18H13FN6O/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)
InChIKeyVLRRKFLQAAQCIF-UHFFFAOYSA-N
XLogP3.68
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.68
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-oxa-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-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 20927913) is 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-11,12-dimethyl-10-oxa-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-oxa-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-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1oc2ncn3nc(-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-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is VLRRKFLQAAQCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O/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-oxa-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-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 348.34 g/mol, XLogP of 3.68, 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-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 20927913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).