1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C17H17F3N4O2 — CID 140932730

IUPAC1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C17H17F3N4O2/c1-9-10(2-3-14(21-9)23-5-11-4-12(11)6-23)7-24-8-13(16(25)26)15(22-24)17(18,19)20/h2-3,8,11-12H,4-7H2,1H3,(H,25,26)
InChIKeyBTTSOXMXYABJMC-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.81
Rot. Bonds4

About 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 140932730) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID140932730
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C17H17F3N4O2/c1-9-10(2-3-14(21-9)23-5-11-4-12(11)6-23)7-24-8-13(16(25)26)15(22-24)17(18,19)20/h2-3,8,11-12H,4-7H2,1H3,(H,25,26)
InChIKeyBTTSOXMXYABJMC-UHFFFAOYSA-N
XLogP2.81
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[3-(Dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 157010569
2-(5-(2,4-difluorophenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 76901615
2-(5-(3,4-difluorophenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 90205111
US10550102, Example 19a
CID 118628002
1-(2-Pyridinyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 16787723
3-Methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
CID 9551715
2-[4-[2-[(4-Fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 86725666
2-{5-[4-(dimethylamino)phenyl]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid
CID 90204242
US10550102, Example 26
CID 118627931
US10550102, Example 15
CID 118628094
1-(3-chloropyridin-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 50990496
5-(propan-2-yl)-1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 25312759

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 140932730) is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is BTTSOXMXYABJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-9-10(2-3-14(21-9)23-5-11-4-12(11)6-23)7-24-8-13(16(25)26)15(22-24)17(18,19)20/h2-3,8,11-12H,4-7H2,1H3,(H,25,26).
What are the key properties of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 366.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 140932730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).