5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid

C18H16FN3O2S — CID 135111705

IUPAC5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCN(Cc1cn[nH]c1-c1cccc(F)c1)C2
InChIInChI=1S/C18H16FN3O2S/c19-14-3-1-2-11(6-14)17-13(8-20-21-17)10-22-5-4-15-12(9-22)7-16(25-15)18(23)24/h1-3,6-8H,4-5,9-10H2,(H,20,21)(H,23,24)
InChIKeyUDZFGBJTGYEHGL-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.53
Rot. Bonds4

About 5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid

5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid (PubChem CID 135111705) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
PubChem CID135111705
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCN(Cc1cn[nH]c1-c1cccc(F)c1)C2
InChIInChI=1S/C18H16FN3O2S/c19-14-3-1-2-11(6-14)17-13(8-20-21-17)10-22-5-4-15-12(9-22)7-16(25-15)18(23)24/h1-3,6-8H,4-5,9-10H2,(H,20,21)(H,23,24)
InChIKeyUDZFGBJTGYEHGL-UHFFFAOYSA-N
XLogP3.53
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid
CID 99782133
4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid
CID 43774361
[4-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
CID 51036130
[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
CID 51036131
[4-(2,4-difluorophenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
CID 51036327
[4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
CID 51036732
[4-(2,6-difluorophenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
CID 51036944
5-[1-[2-(4-Fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
CID 58657315
[4-(2-fluoro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
CID 68100215
4-(4-fluoro-1H-pyrazol-5-yl)thiophene-2-carboxylic acid
CID 152301611
3-[[4-(5-Carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid
CID 176915048
2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid (CID 135111705) is 5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid is O=C(O)c1cc2c(s1)CCN(Cc1cn[nH]c1-c1cccc(F)c1)C2.
What is the InChIKey of 5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is UDZFGBJTGYEHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c19-14-3-1-2-11(6-14)17-13(8-20-21-17)10-22-5-4-15-12(9-22)7-16(25-15)18(23)24/h1-3,6-8H,4-5,9-10H2,(H,20,21)(H,23,24).
What are the key properties of 5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 135111705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).