3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid

C23H24F2N4O2 — CID 160561273

IUPAC3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Cc1c(-c2ccccc2)cnn1CCN1CCC(F)(F)CC1
InChIInChI=1S/C23H24F2N4O2/c24-23(25)7-10-28(11-8-23)12-13-29-21(14-18-15-26-9-6-19(18)22(30)31)20(16-27-29)17-4-2-1-3-5-17/h1-6,9,15-16H,7-8,10-14H2,(H,30,31)
InChIKeyQZINGRYGCBZKJJ-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.97
Rot. Bonds7

About 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid

3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 160561273) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid
PubChem CID160561273
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Cc1c(-c2ccccc2)cnn1CCN1CCC(F)(F)CC1
InChIInChI=1S/C23H24F2N4O2/c24-23(25)7-10-28(11-8-23)12-13-29-21(14-18-15-26-9-6-19(18)22(30)31)20(16-27-29)17-4-2-1-3-5-17/h1-6,9,15-16H,7-8,10-14H2,(H,30,31)
InChIKeyQZINGRYGCBZKJJ-UHFFFAOYSA-N
XLogP3.97
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-phenylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid
CID 158074720
methyl 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate
CID 160621511
1-[3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-fluorophenyl)pyrazol-5-yl]amino]-4-pyridinyl]ethanone
CID 131998625
3-[(1-methyl-4-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid
CID 153148612
methyl 3-[[1-(2-morpholin-4-ylethyl)-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylate
CID 118969838
methyl 3-[[1-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate
CID 159206395
3-(hydroxymethyl)pyridine-4-carboxylic acid
CID 12758257
3-[(4-fluorophenyl)methyl]pyridine-4-carboxylic acid
CID 150942851
3-(2-fluorophenyl)pyridine-4-carboxylic acid
CID 46313119
3-(4-carboxy-3-pyridinyl)pyridine-4-carboxylic acid
CID 91435588
3-(3-carboxyphenyl)pyridine-4-carboxylic acid
CID 53223171
3-(2-hydroxypropyl)pyridine-4-carboxylic acid
CID 165349315

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid (CID 160561273) is 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1Cc1c(-c2ccccc2)cnn1CCN1CCC(F)(F)CC1.
What is the InChIKey of 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is QZINGRYGCBZKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2/c24-23(25)7-10-28(11-8-23)12-13-29-21(14-18-15-26-9-6-19(18)22(30)31)20(16-27-29)17-4-2-1-3-5-17/h1-6,9,15-16H,7-8,10-14H2,(H,30,31).
What are the key properties of 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid?
3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 160561273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).