[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone

C17H19BrN4O3 — CID 19617376

IUPAC[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1
InChIInChI=1S/C17H19BrN4O3/c1-12-5-2-3-8-21(12)17(23)14-7-4-6-13(9-14)10-20-11-15(18)16(19-20)22(24)25/h4,6-7,9,11-12H,2-3,5,8,10H2,1H3
InChIKeyZBXYWUNJIJQLEP-UHFFFAOYSA-N
MW407.27 g/mol
LogP3.62
Rot. Bonds4

About [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone

[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 19617376) has the molecular formula C17H19BrN4O3 and a molecular weight of 407.27 g/mol. Its IUPAC name is [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone
PubChem CID19617376
Molecular FormulaC17H19BrN4O3
Molecular Weight407.27 g/mol
Exact Mass406.06
IUPAC Name[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1
InChIInChI=1S/C17H19BrN4O3/c1-12-5-2-3-8-21(12)17(23)14-7-4-6-13(9-14)10-20-11-15(18)16(19-20)22(24)25/h4,6-7,9,11-12H,2-3,5,8,10H2,1H3
InChIKeyZBXYWUNJIJQLEP-UHFFFAOYSA-N
XLogP3.62
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone (CID 19617376) is [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone is CC1CCCCN1C(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1.
What is the InChIKey of [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is ZBXYWUNJIJQLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O3/c1-12-5-2-3-8-21(12)17(23)14-7-4-6-13(9-14)10-20-11-15(18)16(19-20)22(24)25/h4,6-7,9,11-12H,2-3,5,8,10H2,1H3.
What are the key properties of [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone?
[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 407.27 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 19617376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).