(3R,5S)-5-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid

C14H17N5O3 — CID 155569445

IUPAC(3R,5S)-5-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3ccn[nH]3)o2)C1
InChIInChI=1S/C14H17N5O3/c20-14(21)9-5-10(7-15-6-9)18-17-8-11-1-2-13(22-11)12-3-4-16-19-12/h1-4,8-10,15,18H,5-7H2,(H,16,19)(H,20,21)/b17-8+/t9-,10+/m1/s1
InChIKeyUNPYMKKOBLTFFO-BNDNKLTHSA-N
MW303.32 g/mol
LogP0.66
Rot. Bonds5

About (3R,5S)-5-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid

(3R,5S)-5-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid (PubChem CID 155569445) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is (3R,5S)-5-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid
PubChem CID155569445
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name(3R,5S)-5-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3ccn[nH]3)o2)C1
InChIInChI=1S/C14H17N5O3/c20-14(21)9-5-10(7-15-6-9)18-17-8-11-1-2-13(22-11)12-3-4-16-19-12/h1-4,8-10,15,18H,5-7H2,(H,16,19)(H,20,21)/b17-8+/t9-,10+/m1/s1
InChIKeyUNPYMKKOBLTFFO-BNDNKLTHSA-N
XLogP0.66
TPSA115.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid (CID 155569445) is (3R,5S)-5-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3ccn[nH]3)o2)C1.
What is the InChIKey of (3R,5S)-5-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid?
The InChIKey is UNPYMKKOBLTFFO-BNDNKLTHSA-N. The full InChI is InChI=1S/C14H17N5O3/c20-14(21)9-5-10(7-15-6-9)18-17-8-11-1-2-13(22-11)12-3-4-16-19-12/h1-4,8-10,15,18H,5-7H2,(H,16,19)(H,20,21)/b17-8+/t9-,10+/m1/s1.
What are the key properties of (3R,5S)-5-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155569445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).