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

C15H14F3N5O2 — CID 129097277

IUPAC1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cnc(N3CC4CC4C3)nc2)nc1C(F)(F)F
InChIInChI=1S/C15H14F3N5O2/c16-15(17,18)12-11(13(24)25)7-23(21-12)4-8-2-19-14(20-3-8)22-5-9-1-10(9)6-22/h2-3,7,9-10H,1,4-6H2,(H,24,25)
InChIKeyJKVJONHDOGNKQQ-UHFFFAOYSA-N
MW353.30 g/mol
LogP1.89
Rot. Bonds4

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

1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 129097277) has the molecular formula C15H14F3N5O2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID129097277
Molecular FormulaC15H14F3N5O2
Molecular Weight353.30 g/mol
Exact Mass353.11
IUPAC Name1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cnc(N3CC4CC4C3)nc2)nc1C(F)(F)F
InChIInChI=1S/C15H14F3N5O2/c16-15(17,18)12-11(13(24)25)7-23(21-12)4-8-2-19-14(20-3-8)22-5-9-1-10(9)6-22/h2-3,7,9-10H,1,4-6H2,(H,24,25)
InChIKeyJKVJONHDOGNKQQ-UHFFFAOYSA-N
XLogP1.89
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 51.89
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)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 129097277) is 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cn(Cc2cnc(N3CC4CC4C3)nc2)nc1C(F)(F)F.
What is the InChIKey of 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is JKVJONHDOGNKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2/c16-15(17,18)12-11(13(24)25)7-23(21-12)4-8-2-19-14(20-3-8)22-5-9-1-10(9)6-22/h2-3,7,9-10H,1,4-6H2,(H,24,25).
What are the key properties of 1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 353.30 g/mol, XLogP of 1.89, 4 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)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 129097277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).