5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C21H19FN6O2 — CID 98075113

IUPAC5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCc1n[nH]c(C)c1CC(=O)N1Cc2nc3cc(-c4ccc(F)cc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C21H19FN6O2/c1-11-15(12(2)25-24-11)7-20(29)27-9-16-18(10-27)23-19-8-17(26-28(19)21(16)30)13-3-5-14(22)6-4-13/h3-6,8,26H,7,9-10H2,1-2H3,(H,24,25)
InChIKeyUJHIKTCSJPCMRN-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.25
Rot. Bonds3

About 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 98075113) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID98075113
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCc1n[nH]c(C)c1CC(=O)N1Cc2nc3cc(-c4ccc(F)cc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C21H19FN6O2/c1-11-15(12(2)25-24-11)7-20(29)27-9-16-18(10-27)23-19-8-17(26-28(19)21(16)30)13-3-5-14(22)6-4-13/h3-6,8,26H,7,9-10H2,1-2H3,(H,24,25)
InChIKeyUJHIKTCSJPCMRN-UHFFFAOYSA-N
XLogP2.25
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 98075113) is 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is Cc1n[nH]c(C)c1CC(=O)N1Cc2nc3cc(-c4ccc(F)cc4)[nH]n3c(=O)c2C1.
What is the InChIKey of 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is UJHIKTCSJPCMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-11-15(12(2)25-24-11)7-20(29)27-9-16-18(10-27)23-19-8-17(26-28(19)21(16)30)13-3-5-14(22)6-4-13/h3-6,8,26H,7,9-10H2,1-2H3,(H,24,25).
What are the key properties of 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 406.42 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 98075113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).