3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid

C10H10F3N5O2 — CID 91456682

IUPAC3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid
SMILESCNc1nc(C(F)(F)F)nc2c(CCC(=O)O)cnn12
InChIInChI=1S/C10H10F3N5O2/c1-14-9-17-8(10(11,12)13)16-7-5(2-3-6(19)20)4-15-18(7)9/h4H,2-3H2,1H3,(H,19,20)(H,14,16,17)
InChIKeyNNARAWRQVOWQLU-UHFFFAOYSA-N
MW289.22 g/mol
LogP1.20
Rot. Bonds4

About 3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid

3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid (PubChem CID 91456682) has the molecular formula C10H10F3N5O2 and a molecular weight of 289.22 g/mol. Its IUPAC name is 3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid
PubChem CID91456682
Molecular FormulaC10H10F3N5O2
Molecular Weight289.22 g/mol
Exact Mass289.08
IUPAC Name3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid
SMILESCNc1nc(C(F)(F)F)nc2c(CCC(=O)O)cnn12
InChIInChI=1S/C10H10F3N5O2/c1-14-9-17-8(10(11,12)13)16-7-5(2-3-6(19)20)4-15-18(7)9/h4H,2-3H2,1H3,(H,19,20)(H,14,16,17)
InChIKeyNNARAWRQVOWQLU-UHFFFAOYSA-N
XLogP1.20
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-{Pyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
CID 82603759
7-[4-(Methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]hept-6-ynoic acid
CID 69868267
5-[4-(Methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]pentyl carbamate
CID 69869366
N-hydroxy-3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanamide
CID 9861266
3-[6-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]propanoic acid
CID 84729512
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 84806135
3-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 84806529
2-Methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 84810029
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]butanoic acid
CID 84810030
2-Methyl-3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 84810464
3-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]butanoic acid
CID 84810465
2-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]butanoic acid
CID 84810466

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid?
The IUPAC name of 3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid (CID 91456682) is 3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid.
What is the SMILES notation for 3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid?
The canonical SMILES for 3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid is CNc1nc(C(F)(F)F)nc2c(CCC(=O)O)cnn12.
What is the InChIKey of 3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid?
The InChIKey is NNARAWRQVOWQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O2/c1-14-9-17-8(10(11,12)13)16-7-5(2-3-6(19)20)4-15-18(7)9/h4H,2-3H2,1H3,(H,19,20)(H,14,16,17).
What are the key properties of 3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid?
3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid has a molecular weight of 289.22 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid is sourced from PubChem (CID 91456682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).