2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid

C17H21N3O4 — CID 118782975

IUPAC2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
SMILESCc1cc(C(=O)N2CCC(c3cc(CC(=O)O)[nH]n3)CC2)c(C)o1
InChIInChI=1S/C17H21N3O4/c1-10-7-14(11(2)24-10)17(23)20-5-3-12(4-6-20)15-8-13(18-19-15)9-16(21)22/h7-8,12H,3-6,9H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyJYLVVIYQRFWBRY-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.27
Rot. Bonds4

About 2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid

2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid (PubChem CID 118782975) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
PubChem CID118782975
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
SMILESCc1cc(C(=O)N2CCC(c3cc(CC(=O)O)[nH]n3)CC2)c(C)o1
InChIInChI=1S/C17H21N3O4/c1-10-7-14(11(2)24-10)17(23)20-5-3-12(4-6-20)15-8-13(18-19-15)9-16(21)22/h7-8,12H,3-6,9H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyJYLVVIYQRFWBRY-UHFFFAOYSA-N
XLogP2.27
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dimethylfuran-3-yl)-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 97004395
(2,5-dimethylfuran-3-yl)-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 97004396
2-[3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56711368
2-[3-[1-(2-methyl-1H-benzimidazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56721249
2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56710759
(2,5-dimethylfuran-3-yl)-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 121021012
2-[3-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56710651
2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56715583
[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134026633
1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethanone
CID 2101213
[4-[(6-cyclobutylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 134161159
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 23587301

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid (CID 118782975) is 2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid is Cc1cc(C(=O)N2CCC(c3cc(CC(=O)O)[nH]n3)CC2)c(C)o1.
What is the InChIKey of 2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid?
The InChIKey is JYLVVIYQRFWBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10-7-14(11(2)24-10)17(23)20-5-3-12(4-6-20)15-8-13(18-19-15)9-16(21)22/h7-8,12H,3-6,9H2,1-2H3,(H,18,19)(H,21,22).
What are the key properties of 2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid?
2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid has a molecular weight of 331.37 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid is sourced from PubChem (CID 118782975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).