3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

C15H16FN3O3 — CID 22557159

IUPAC3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESCN1N=C2CCN(C(=O)O)CC2(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C15H16FN3O3/c1-18-13(20)15(8-10-2-4-11(16)5-3-10)9-19(14(21)22)7-6-12(15)17-18/h2-5H,6-9H2,1H3,(H,21,22)
InChIKeyJTLMUMPOJCTLLK-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.57
Rot. Bonds2

About 3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 22557159) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is 3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID22557159
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESCN1N=C2CCN(C(=O)O)CC2(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C15H16FN3O3/c1-18-13(20)15(8-10-2-4-11(16)5-3-10)9-19(14(21)22)7-6-12(15)17-18/h2-5H,6-9H2,1H3,(H,21,22)
InChIKeyJTLMUMPOJCTLLK-UHFFFAOYSA-N
XLogP1.57
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-methyl-4,5-dihydro-3(2H)-pyridazinone
CID 45217934
6-({3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-methyl-4,5-dihydro-3(2H)-pyridazinone
CID 45228958
6-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-methyl-4,5-dihydro-3(2H)-pyridazinone
CID 45241071
6-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-methyl-4,5-dihydro-3(2H)-pyridazinone
CID 45241828
3a-[(4-Fluorophenyl)methyl]-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 15481189
3a-Benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 22557093
3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 22988009
(3aR)-3a-benzyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 23377727
2-(2,2,2-Trifluoroethyl)-3-oxo-3a-benzyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxylic acid tert-butyl ester
CID 57089142
tert-butyl (3aR)-3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 57238178
tert-butyl (3aR)-3a-benzyl-3-oxo-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 57284451
tert-butyl 3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 57286360

Frequently Asked Questions

What is the IUPAC name of 3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 22557159) is 3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is CN1N=C2CCN(C(=O)O)CC2(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is JTLMUMPOJCTLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-18-13(20)15(8-10-2-4-11(16)5-3-10)9-19(14(21)22)7-6-12(15)17-18/h2-5H,6-9H2,1H3,(H,21,22).
What are the key properties of 3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 22557159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).