5-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid

C18H23N3O4 — CID 146137403

IUPAC5-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid
SMILESCc1oc(C)c(C(=O)N2CC(C(=O)O)CC(c3cnn(C)c3)C2)c1C
InChIInChI=1S/C18H23N3O4/c1-10-11(2)25-12(3)16(10)17(22)21-8-13(5-14(9-21)18(23)24)15-6-19-20(4)7-15/h6-7,13-14H,5,8-9H2,1-4H3,(H,23,24)
InChIKeyMGQITGPDWVLGCD-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.27
Rot. Bonds3

About 5-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid

5-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 146137403) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID146137403
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name5-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid
SMILESCc1oc(C)c(C(=O)N2CC(C(=O)O)CC(c3cnn(C)c3)C2)c1C
InChIInChI=1S/C18H23N3O4/c1-10-11(2)25-12(3)16(10)17(22)21-8-13(5-14(9-21)18(23)24)15-6-19-20(4)7-15/h6-7,13-14H,5,8-9H2,1-4H3,(H,23,24)
InChIKeyMGQITGPDWVLGCD-UHFFFAOYSA-N
XLogP2.27
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-methylcyclopropanecarbonyl)-5-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid
CID 138031553
5-(1-methylpyrazol-4-yl)-1-(oxolane-2-carbonyl)piperidine-3-carboxylic acid
CID 146137397
1-(cyclopent-2-en-1-ylmethylcarbamoyl)-5-(1-methylpyrazol-4-yl)piperidine-3-carboxylic acid
CID 139020191
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 79403129
4-methyl-1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 55228407
5-(1-methylpyrazol-4-yl)-1-(2-pyrazolo[1,5-a]pyridin-3-ylacetyl)piperidine-3-carboxylic acid
CID 139020267
5-(1-methylpyrazol-4-yl)-1-(5-phenylpyrazin-2-yl)piperidine-3-carboxylic acid
CID 167898509
1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide
CID 65152792
(4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 78819111
(2R)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-2-carboxylic acid
CID 79034665
(4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 80661462
2-(1-methylpyrazol-4-yl)cyclobutane-1-carboxylic acid
CID 81009464

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid (CID 146137403) is 5-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid is Cc1oc(C)c(C(=O)N2CC(C(=O)O)CC(c3cnn(C)c3)C2)c1C.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is MGQITGPDWVLGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-10-11(2)25-12(3)16(10)17(22)21-8-13(5-14(9-21)18(23)24)15-6-19-20(4)7-15/h6-7,13-14H,5,8-9H2,1-4H3,(H,23,24).
What are the key properties of 5-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid?
5-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 146137403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).