2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol

C16H20N4O4 — CID 97158530

IUPAC2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol
SMILESCOc1cc(CN2CCC[C@@H](c3cn[nH]c3)C2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H20N4O4/c1-24-15-6-11(5-14(16(15)21)20(22)23)9-19-4-2-3-12(10-19)13-7-17-18-8-13/h5-8,12,21H,2-4,9-10H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyOOYOTZSIHCVIPV-GFCCVEGCSA-N
MW332.36 g/mol
LogP2.41
Rot. Bonds5

About 2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol

2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol (PubChem CID 97158530) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol
PubChem CID97158530
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol
SMILESCOc1cc(CN2CCC[C@@H](c3cn[nH]c3)C2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H20N4O4/c1-24-15-6-11(5-14(16(15)21)20(22)23)9-19-4-2-3-12(10-19)13-7-17-18-8-13/h5-8,12,21H,2-4,9-10H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyOOYOTZSIHCVIPV-GFCCVEGCSA-N
XLogP2.41
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol (CID 97158530) is 2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol is COc1cc(CN2CCC[C@@H](c3cn[nH]c3)C2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol?
The InChIKey is OOYOTZSIHCVIPV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-24-15-6-11(5-14(16(15)21)20(22)23)9-19-4-2-3-12(10-19)13-7-17-18-8-13/h5-8,12,21H,2-4,9-10H2,1H3,(H,17,18)/t12-/m1/s1.
What are the key properties of 2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol?
2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol has a molecular weight of 332.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitro-4-[[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 97158530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).