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

C12H17N5O2 — CID 90801411

IUPAC3-[4-(methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid
SMILESCCCc1nc(NC)n2ncc(CCC(=O)O)c2n1
InChIInChI=1S/C12H17N5O2/c1-3-4-9-15-11-8(5-6-10(18)19)7-14-17(11)12(13-2)16-9/h7H,3-6H2,1-2H3,(H,18,19)(H,13,15,16)
InChIKeyRAQNBJDNKRDCFE-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.14
Rot. Bonds6

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

3-[4-(methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid (PubChem CID 90801411) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[4-(methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid
PubChem CID90801411
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name3-[4-(methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid
SMILESCCCc1nc(NC)n2ncc(CCC(=O)O)c2n1
InChIInChI=1S/C12H17N5O2/c1-3-4-9-15-11-8(5-6-10(18)19)7-14-17(11)12(13-2)16-9/h7H,3-6H2,1-2H3,(H,18,19)(H,13,15,16)
InChIKeyRAQNBJDNKRDCFE-UHFFFAOYSA-N
XLogP1.14
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.14
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
3-[4-(Methylamino)-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid
CID 91456682
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)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 84806529
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-Difluoro-3-{pyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
CID 165690143
4,4-Difluoro-3-{pyrazolo[1,5-a]pyrimidin-6-yl}butanoic acid
CID 165692526
4,4,4-Trifluoro-3-{pyrazolo[1,5-a]pyrimidin-6-yl}butanoic acid
CID 165705186
3,3-Difluoro-3-{pyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
CID 165842904
3-[[(1-Tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-3-fluorocyclobutane-1-carboxylic acid
CID 166287904

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid?
The IUPAC name of 3-[4-(methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid (CID 90801411) is 3-[4-(methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid.
What is the SMILES notation for 3-[4-(methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid?
The canonical SMILES for 3-[4-(methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid is CCCc1nc(NC)n2ncc(CCC(=O)O)c2n1.
What is the InChIKey of 3-[4-(methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid?
The InChIKey is RAQNBJDNKRDCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-3-4-9-15-11-8(5-6-10(18)19)7-14-17(11)12(13-2)16-9/h7H,3-6H2,1-2H3,(H,18,19)(H,13,15,16).
What are the key properties of 3-[4-(methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid?
3-[4-(methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid has a molecular weight of 263.30 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)-2-propylpyrazolo[1,5-a][1,3,5]triazin-8-yl]propanoic acid is sourced from PubChem (CID 90801411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).