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

C16H21N5O3 — CID 155530361

IUPAC(3R,5R)-5-[2-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccn[nH]3)o2)C1
InChIInChI=1S/C16H21N5O3/c22-16(23)12-7-11(8-17-9-12)3-5-18-20-10-13-1-2-15(24-13)14-4-6-19-21-14/h1-2,4,6,10-12,17-18H,3,5,7-9H2,(H,19,21)(H,22,23)/b20-10+/t11-,12+/m0/s1
InChIKeySGIIVLGWTBZUOC-DWHZNNRSSA-N
MW331.38 g/mol
LogP1.29
Rot. Bonds7

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

(3R,5R)-5-[2-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 155530361) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is (3R,5R)-5-[2-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5R)-5-[2-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
PubChem CID155530361
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name(3R,5R)-5-[2-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccn[nH]3)o2)C1
InChIInChI=1S/C16H21N5O3/c22-16(23)12-7-11(8-17-9-12)3-5-18-20-10-13-1-2-15(24-13)14-4-6-19-21-14/h1-2,4,6,10-12,17-18H,3,5,7-9H2,(H,19,21)(H,22,23)/b20-10+/t11-,12+/m0/s1
InChIKeySGIIVLGWTBZUOC-DWHZNNRSSA-N
XLogP1.29
TPSA115.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,5R)-5-[2-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5R)-5-[2-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid (CID 155530361) is (3R,5R)-5-[2-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5R)-5-[2-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5R)-5-[2-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccn[nH]3)o2)C1.
What is the InChIKey of (3R,5R)-5-[2-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The InChIKey is SGIIVLGWTBZUOC-DWHZNNRSSA-N. The full InChI is InChI=1S/C16H21N5O3/c22-16(23)12-7-11(8-17-9-12)3-5-18-20-10-13-1-2-15(24-13)14-4-6-19-21-14/h1-2,4,6,10-12,17-18H,3,5,7-9H2,(H,19,21)(H,22,23)/b20-10+/t11-,12+/m0/s1.
What are the key properties of (3R,5R)-5-[2-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
(3R,5R)-5-[2-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 331.38 g/mol, XLogP of 1.29, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[2-[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155530361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).