2-(3-fluoro-4-methoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid

C18H22FN3O3 — CID 72893434

IUPAC2-(3-fluoro-4-methoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
SMILESCOc1ccc(C(C(=O)O)N2CCC(Cn3cccn3)CC2)cc1F
InChIInChI=1S/C18H22FN3O3/c1-25-16-4-3-14(11-15(16)19)17(18(23)24)21-9-5-13(6-10-21)12-22-8-2-7-20-22/h2-4,7-8,11,13,17H,5-6,9-10,12H2,1H3,(H,23,24)
InChIKeyBRPBYVKLBNMMJT-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.57
Rot. Bonds6

About 2-(3-fluoro-4-methoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid

2-(3-fluoro-4-methoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid (PubChem CID 72893434) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
PubChem CID72893434
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
SMILESCOc1ccc(C(C(=O)O)N2CCC(Cn3cccn3)CC2)cc1F
InChIInChI=1S/C18H22FN3O3/c1-25-16-4-3-14(11-15(16)19)17(18(23)24)21-9-5-13(6-10-21)12-22-8-2-7-20-22/h2-4,7-8,11,13,17H,5-6,9-10,12H2,1H3,(H,23,24)
InChIKeyBRPBYVKLBNMMJT-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid (CID 72893434) is 2-(3-fluoro-4-methoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid is COc1ccc(C(C(=O)O)N2CCC(Cn3cccn3)CC2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid?
The InChIKey is BRPBYVKLBNMMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-25-16-4-3-14(11-15(16)19)17(18(23)24)21-9-5-13(6-10-21)12-22-8-2-7-20-22/h2-4,7-8,11,13,17H,5-6,9-10,12H2,1H3,(H,23,24).
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid?
2-(3-fluoro-4-methoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid has a molecular weight of 347.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 72893434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).