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

C15H19N5O3 — CID 155512838

IUPAC(3R,5S)-5-[[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccn[nH]3)o2)C1
InChIInChI=1S/C15H19N5O3/c21-15(22)11-5-10(6-16-8-11)7-18-19-9-12-1-2-14(23-12)13-3-4-17-20-13/h1-4,9-11,16,18H,5-8H2,(H,17,20)(H,21,22)/b19-9+/t10-,11+/m0/s1
InChIKeyKAYSEENFALSGOP-YJGVMHHCSA-N
MW317.35 g/mol
LogP0.90
Rot. Bonds6

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

(3R,5S)-5-[[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (PubChem CID 155512838) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is (3R,5S)-5-[[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
PubChem CID155512838
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name(3R,5S)-5-[[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccn[nH]3)o2)C1
InChIInChI=1S/C15H19N5O3/c21-15(22)11-5-10(6-16-8-11)7-18-19-9-12-1-2-14(23-12)13-3-4-17-20-13/h1-4,9-11,16,18H,5-8H2,(H,17,20)(H,21,22)/b19-9+/t10-,11+/m0/s1
InChIKeyKAYSEENFALSGOP-YJGVMHHCSA-N
XLogP0.90
TPSA115.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.90
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]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (CID 155512838) is (3R,5S)-5-[[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]methyl]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]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](CN/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]methyl]piperidine-3-carboxylic acid?
The InChIKey is KAYSEENFALSGOP-YJGVMHHCSA-N. The full InChI is InChI=1S/C15H19N5O3/c21-15(22)11-5-10(6-16-8-11)7-18-19-9-12-1-2-14(23-12)13-3-4-17-20-13/h1-4,9-11,16,18H,5-8H2,(H,17,20)(H,21,22)/b19-9+/t10-,11+/m0/s1.
What are the key properties of (3R,5S)-5-[[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[[(2E)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 0.90, 6 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]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155512838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).