11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile

C18H17FN6 — CID 170741058

IUPAC11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile
SMILESCC1(c2ccn(C3(C)CC3)n2)CC(C#N)c2cnc3cc(F)nn3c21
InChIInChI=1S/C18H17FN6/c1-17(4-5-17)24-6-3-13(22-24)18(2)8-11(9-20)12-10-21-15-7-14(19)23-25(15)16(12)18/h3,6-7,10-11H,4-5,8H2,1-2H3
InChIKeyWUSOCRCABSROIR-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.89
Rot. Bonds2

About 11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile

11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile (PubChem CID 170741058) has the molecular formula C18H17FN6 and a molecular weight of 336.37 g/mol. Its IUPAC name is 11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile.

Molecular Properties

Compound Name11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile
PubChem CID170741058
Molecular FormulaC18H17FN6
Molecular Weight336.37 g/mol
Exact Mass336.15
IUPAC Name11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile
SMILESCC1(c2ccn(C3(C)CC3)n2)CC(C#N)c2cnc3cc(F)nn3c21
InChIInChI=1S/C18H17FN6/c1-17(4-5-17)24-6-3-13(22-24)18(2)8-11(9-20)12-10-21-15-7-14(19)23-25(15)16(12)18/h3,6-7,10-11H,4-5,8H2,1-2H3
InChIKeyWUSOCRCABSROIR-UHFFFAOYSA-N
XLogP2.89
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile?
The IUPAC name of 11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile (CID 170741058) is 11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile.
What is the SMILES notation for 11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile?
The canonical SMILES for 11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile is CC1(c2ccn(C3(C)CC3)n2)CC(C#N)c2cnc3cc(F)nn3c21.
What is the InChIKey of 11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile?
The InChIKey is WUSOCRCABSROIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6/c1-17(4-5-17)24-6-3-13(22-24)18(2)8-11(9-20)12-10-21-15-7-14(19)23-25(15)16(12)18/h3,6-7,10-11H,4-5,8H2,1-2H3.
What are the key properties of 11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile?
11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile has a molecular weight of 336.37 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile is sourced from PubChem (CID 170741058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).