3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid

C13H13FN4O2 — CID 137076842

IUPAC3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid
SMILESO=C(O)c1cnn2c1NCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C13H13FN4O2/c14-10-3-1-9(2-4-10)6-17-7-15-12-11(13(19)20)5-16-18(12)8-17/h1-5,15H,6-8H2,(H,19,20)
InChIKeyOWQNSRWQVIUDIZ-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.56
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid

3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid (PubChem CID 137076842) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid
PubChem CID137076842
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid
SMILESO=C(O)c1cnn2c1NCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C13H13FN4O2/c14-10-3-1-9(2-4-10)6-17-7-15-12-11(13(19)20)5-16-18(12)8-17/h1-5,15H,6-8H2,(H,19,20)
InChIKeyOWQNSRWQVIUDIZ-UHFFFAOYSA-N
XLogP1.56
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-Fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 2883927
5-(4-Fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 666945
5-(4-Bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 3289062
5-Phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 3849689
(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135567083
5-(P-Tolyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-A]pyrimidine-3-carboxylic acid
CID 3134014
1-benzyl-6-sulfanyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 136033855
5-amino-1-benzyl-1H-pyrazole-4-carboxylic acid
CID 4739107
5-(4-Chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135636404
5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135429688
methyl 3-benzyl-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
CID 135522121
Methyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 2884584

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid (CID 137076842) is 3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid is O=C(O)c1cnn2c1NCN(Cc1ccc(F)cc1)C2.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid?
The InChIKey is OWQNSRWQVIUDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c14-10-3-1-9(2-4-10)6-17-7-15-12-11(13(19)20)5-16-18(12)8-17/h1-5,15H,6-8H2,(H,19,20).
What are the key properties of 3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid?
3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid has a molecular weight of 276.27 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylic acid is sourced from PubChem (CID 137076842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).