1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid

C17H21N3O4 — CID 97252992

IUPAC1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid
SMILESCc1ccc(CCC(=O)N2CCC[C@@H](n3cc(C(=O)O)cn3)C2)o1
InChIInChI=1S/C17H21N3O4/c1-12-4-5-15(24-12)6-7-16(21)19-8-2-3-14(11-19)20-10-13(9-18-20)17(22)23/h4-5,9-10,14H,2-3,6-8,11H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyXYKMRMYEIYCMMA-CQSZACIVSA-N
MW331.37 g/mol
LogP2.28
Rot. Bonds5

About 1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid

1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid (PubChem CID 97252992) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid
PubChem CID97252992
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid
SMILESCc1ccc(CCC(=O)N2CCC[C@@H](n3cc(C(=O)O)cn3)C2)o1
InChIInChI=1S/C17H21N3O4/c1-12-4-5-15(24-12)6-7-16(21)19-8-2-3-14(11-19)20-10-13(9-18-20)17(22)23/h4-5,9-10,14H,2-3,6-8,11H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyXYKMRMYEIYCMMA-CQSZACIVSA-N
XLogP2.28
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(5-methylfuran-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 119167644
1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97332238
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95303199
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95280551
1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97252988
1-[(3R)-1-[2-(1-methylindol-3-yl)acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97252996
1-[1-(3-methylbenzoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 166193415
1-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 75514798
1-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyrazole-4-carboxylic acid
CID 95804209
1-[1-(4-tert-butylcyclohexanecarbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 86814563
3-(4-methylpyrazol-1-yl)-1-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
CID 95289673
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 95282727

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid (CID 97252992) is 1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid is Cc1ccc(CCC(=O)N2CCC[C@@H](n3cc(C(=O)O)cn3)C2)o1.
What is the InChIKey of 1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid?
The InChIKey is XYKMRMYEIYCMMA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-12-4-5-15(24-12)6-7-16(21)19-8-2-3-14(11-19)20-10-13(9-18-20)17(22)23/h4-5,9-10,14H,2-3,6-8,11H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of 1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid?
1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 97252992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).