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

C20H28N4O3 — CID 119064256

IUPAC2-[3-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(C2CCCN(C3CCN(Cc4ccco4)CC3)C2)n1
InChIInChI=1S/C20H28N4O3/c25-20(26)15-24-11-7-19(21-24)16-3-1-8-23(13-16)17-5-9-22(10-6-17)14-18-4-2-12-27-18/h2,4,7,11-12,16-17H,1,3,5-6,8-10,13-15H2,(H,25,26)
InChIKeyAOCAMCJHEMLXIY-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.40
Rot. Bonds6

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

2-[3-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 119064256) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[3-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID119064256
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-[3-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(C2CCCN(C3CCN(Cc4ccco4)CC3)C2)n1
InChIInChI=1S/C20H28N4O3/c25-20(26)15-24-11-7-19(21-24)16-3-1-8-23(13-16)17-5-9-22(10-6-17)14-18-4-2-12-27-18/h2,4,7,11-12,16-17H,1,3,5-6,8-10,13-15H2,(H,25,26)
InChIKeyAOCAMCJHEMLXIY-UHFFFAOYSA-N
XLogP2.40
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126438799
2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126431666
2-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]-1,3-benzoxazole
CID 131902815
2-[3-[(3S)-1-[3-(furan-2-yl)propyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126431614
2-[3-[(3R)-1-(3-phenoxypropyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126431729
2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126423577
2-[3-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070489
2-[3-[(3S)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126445658
2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126439114
2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126449667
2-[3-[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119066267
(3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid
CID 70736683

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 119064256) is 2-[3-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(C2CCCN(C3CCN(Cc4ccco4)CC3)C2)n1.
What is the InChIKey of 2-[3-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is AOCAMCJHEMLXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c25-20(26)15-24-11-7-19(21-24)16-3-1-8-23(13-16)17-5-9-22(10-6-17)14-18-4-2-12-27-18/h2,4,7,11-12,16-17H,1,3,5-6,8-10,13-15H2,(H,25,26).
What are the key properties of 2-[3-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 372.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119064256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).