(3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid

C15H12F3N5O2 — CID 170741353

IUPAC(3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
SMILESC[C@]1(c2cnn(C(F)F)c2)CC(C(=O)O)c2cnc3cc(F)nn3c21
InChIInChI=1S/C15H12F3N5O2/c1-15(7-4-20-22(6-7)14(17)18)3-8(13(24)25)9-5-19-11-2-10(16)21-23(11)12(9)15/h2,4-6,8,14H,3H2,1H3,(H,24,25)/t8?,15-/m1/s1
InChIKeyWCBUJKDZZUBCNN-LXCSWDKBSA-N
MW351.29 g/mol
LogP2.34
Rot. Bonds3

About (3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid

(3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid (PubChem CID 170741353) has the molecular formula C15H12F3N5O2 and a molecular weight of 351.29 g/mol. Its IUPAC name is (3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
PubChem CID170741353
Molecular FormulaC15H12F3N5O2
Molecular Weight351.29 g/mol
Exact Mass351.09
IUPAC Name(3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
SMILESC[C@]1(c2cnn(C(F)F)c2)CC(C(=O)O)c2cnc3cc(F)nn3c21
InChIInChI=1S/C15H12F3N5O2/c1-15(7-4-20-22(6-7)14(17)18)3-8(13(24)25)9-5-19-11-2-10(16)21-23(11)12(9)15/h2,4-6,8,14H,3H2,1H3,(H,24,25)/t8?,15-/m1/s1
InChIKeyWCBUJKDZZUBCNN-LXCSWDKBSA-N
XLogP2.34
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The IUPAC name of (3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid (CID 170741353) is (3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid.
What is the SMILES notation for (3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The canonical SMILES for (3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid is C[C@]1(c2cnn(C(F)F)c2)CC(C(=O)O)c2cnc3cc(F)nn3c21.
What is the InChIKey of (3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The InChIKey is WCBUJKDZZUBCNN-LXCSWDKBSA-N. The full InChI is InChI=1S/C15H12F3N5O2/c1-15(7-4-20-22(6-7)14(17)18)3-8(13(24)25)9-5-19-11-2-10(16)21-23(11)12(9)15/h2,4-6,8,14H,3H2,1H3,(H,24,25)/t8?,15-/m1/s1.
What are the key properties of (3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
(3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid has a molecular weight of 351.29 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid is sourced from PubChem (CID 170741353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).