2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

C18H22FN3O3 — CID 119069299

IUPAC2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(F)c(CN2CCCC(c3ccn(CC(=O)O)n3)C2)c1
InChIInChI=1S/C18H22FN3O3/c1-25-15-4-5-16(19)14(9-15)11-21-7-2-3-13(10-21)17-6-8-22(20-17)12-18(23)24/h4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,23,24)
InChIKeyXGMKZMURMASJTI-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.49
Rot. Bonds6

About 2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 119069299) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID119069299
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(F)c(CN2CCCC(c3ccn(CC(=O)O)n3)C2)c1
InChIInChI=1S/C18H22FN3O3/c1-25-15-4-5-16(19)14(9-15)11-21-7-2-3-13(10-21)17-6-8-22(20-17)12-18(23)24/h4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,23,24)
InChIKeyXGMKZMURMASJTI-UHFFFAOYSA-N
XLogP2.49
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443309
2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126445658
2-[3-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070489
2-[3-[1-[3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 171135155
2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126426757
2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126426778
2-[3-[1-[(2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119072407
2-[3-[(3R)-1-(3-phenoxypropyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126431729
2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126438313
2-[3-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119066597
2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126431666
2-[3-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119065402

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 119069299) is 2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is COc1ccc(F)c(CN2CCCC(c3ccn(CC(=O)O)n3)C2)c1.
What is the InChIKey of 2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is XGMKZMURMASJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-25-15-4-5-16(19)14(9-15)11-21-7-2-3-13(10-21)17-6-8-22(20-17)12-18(23)24/h4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,23,24).
What are the key properties of 2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 347.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119069299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).