1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid

C15H17N3O4 — CID 97332238

IUPAC1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
SMILESCc1ccoc1C(=O)N1CCC[C@H](n2cc(C(=O)O)cn2)C1
InChIInChI=1S/C15H17N3O4/c1-10-4-6-22-13(10)14(19)17-5-2-3-12(9-17)18-8-11(7-16-18)15(20)21/h4,6-8,12H,2-3,5,9H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyVNGUJIPYNIATII-LBPRGKRZSA-N
MW303.32 g/mol
LogP1.96
Rot. Bonds3

About 1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid

1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid (PubChem CID 97332238) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
PubChem CID97332238
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
SMILESCc1ccoc1C(=O)N1CCC[C@H](n2cc(C(=O)O)cn2)C1
InChIInChI=1S/C15H17N3O4/c1-10-4-6-22-13(10)14(19)17-5-2-3-12(9-17)18-8-11(7-16-18)15(20)21/h4,6-8,12H,2-3,5,9H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyVNGUJIPYNIATII-LBPRGKRZSA-N
XLogP1.96
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 75514798
1-[1-(3-methylbenzoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 166193415
(3-chloropiperidin-1-yl)-(3-methylfuran-2-yl)methanone
CID 63393139
ethyl 1-[(3R)-1-(furan-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
CID 97150039
(3-aminopiperidin-1-yl)-(3-methylfuran-2-yl)methanone;hydrochloride
CID 119377765
1-[(3R)-1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97252992
1-[1-(4-tert-butylcyclohexanecarbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 86814563
[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 51329391
1-(3-methylfuran-2-carbonyl)-N-phenylpiperidine-3-carboxamide
CID 43035253
N-[1-[1-(3-methylfuran-2-carbonyl)pyrrolidin-3-yl]pyrazol-3-yl]acetamide
CID 128997241
[3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 63396186
(5-bromofuran-3-yl)-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95280559

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid (CID 97332238) is 1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid is Cc1ccoc1C(=O)N1CCC[C@H](n2cc(C(=O)O)cn2)C1.
What is the InChIKey of 1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid?
The InChIKey is VNGUJIPYNIATII-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-10-4-6-22-13(10)14(19)17-5-2-3-12(9-17)18-8-11(7-16-18)15(20)21/h4,6-8,12H,2-3,5,9H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of 1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid?
1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 97332238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).