1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid

C15H15F2N5O2 — CID 156825868

IUPAC1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2cnc(N3CC4CC4C3)nc2C(F)F)c1
InChIInChI=1S/C15H15F2N5O2/c16-13(17)12-10(6-22-7-11(3-19-22)14(23)24)2-18-15(20-12)21-4-8-1-9(8)5-21/h2-3,7-9,13H,1,4-6H2,(H,23,24)
InChIKeyYLBOOAULULGOEX-UHFFFAOYSA-N
MW335.31 g/mol
LogP1.81
Rot. Bonds5

About 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid

1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 156825868) has the molecular formula C15H15F2N5O2 and a molecular weight of 335.31 g/mol. Its IUPAC name is 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID156825868
Molecular FormulaC15H15F2N5O2
Molecular Weight335.31 g/mol
Exact Mass335.12
IUPAC Name1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2cnc(N3CC4CC4C3)nc2C(F)F)c1
InChIInChI=1S/C15H15F2N5O2/c16-13(17)12-10(6-22-7-11(3-19-22)14(23)24)2-18-15(20-12)21-4-8-1-9(8)5-21/h2-3,7-9,13H,1,4-6H2,(H,23,24)
InChIKeyYLBOOAULULGOEX-UHFFFAOYSA-N
XLogP1.81
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid (CID 156825868) is 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2cnc(N3CC4CC4C3)nc2C(F)F)c1.
What is the InChIKey of 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is YLBOOAULULGOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N5O2/c16-13(17)12-10(6-22-7-11(3-19-22)14(23)24)2-18-15(20-12)21-4-8-1-9(8)5-21/h2-3,7-9,13H,1,4-6H2,(H,23,24).
What are the key properties of 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid?
1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 335.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 156825868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).