2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone

C21H19FN6O — CID 90628273

IUPAC2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)Cn1cc(-c2ccc(F)cc2)cn1)C3
InChIInChI=1S/C21H19FN6O/c1-14-8-20-23-9-17-11-26(7-6-19(17)28(20)25-14)21(29)13-27-12-16(10-24-27)15-2-4-18(22)5-3-15/h2-5,8-10,12H,6-7,11,13H2,1H3
InChIKeyBOBLNWLTEDUXNQ-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.63
Rot. Bonds3

About 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone

2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone (PubChem CID 90628273) has the molecular formula C21H19FN6O and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone
PubChem CID90628273
Molecular FormulaC21H19FN6O
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC Name2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)Cn1cc(-c2ccc(F)cc2)cn1)C3
InChIInChI=1S/C21H19FN6O/c1-14-8-20-23-9-17-11-26(7-6-19(17)28(20)25-14)21(29)13-27-12-16(10-24-27)15-2-4-18(22)5-3-15/h2-5,8-10,12H,6-7,11,13H2,1H3
InChIKeyBOBLNWLTEDUXNQ-UHFFFAOYSA-N
XLogP2.63
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone?
The IUPAC name of 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone (CID 90628273) is 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone.
What is the SMILES notation for 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone?
The canonical SMILES for 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone is Cc1cc2ncc3c(n2n1)CCN(C(=O)Cn1cc(-c2ccc(F)cc2)cn1)C3.
What is the InChIKey of 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone?
The InChIKey is BOBLNWLTEDUXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O/c1-14-8-20-23-9-17-11-26(7-6-19(17)28(20)25-14)21(29)13-27-12-16(10-24-27)15-2-4-18(22)5-3-15/h2-5,8-10,12H,6-7,11,13H2,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone?
2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone has a molecular weight of 390.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone is sourced from PubChem (CID 90628273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).