N-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide

C17H14BrN5O3 — CID 55887257

IUPACN-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)N(Cc1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN5O3/c18-13-4-6-15(7-5-13)22(11-14-3-1-2-9-19-14)17(24)12-21-10-8-16(20-21)23(25)26/h1-10H,11-12H2
InChIKeyOHTDNQKBBHQPAQ-UHFFFAOYSA-N
MW416.24 g/mol
LogP3.18
Rot. Bonds6

About N-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide

N-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 55887257) has the molecular formula C17H14BrN5O3 and a molecular weight of 416.24 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide
PubChem CID55887257
Molecular FormulaC17H14BrN5O3
Molecular Weight416.24 g/mol
Exact Mass415.03
IUPAC NameN-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)N(Cc1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN5O3/c18-13-4-6-15(7-5-13)22(11-14-3-1-2-9-19-14)17(24)12-21-10-8-16(20-21)23(25)26/h1-10H,11-12H2
InChIKeyOHTDNQKBBHQPAQ-UHFFFAOYSA-N
XLogP3.18
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
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 N-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 55887257) is N-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide is O=C(Cn1ccc([N+](=O)[O-])n1)N(Cc1ccccn1)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is OHTDNQKBBHQPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O3/c18-13-4-6-15(7-5-13)22(11-14-3-1-2-9-19-14)17(24)12-21-10-8-16(20-21)23(25)26/h1-10H,11-12H2.
What are the key properties of N-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide?
N-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 416.24 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 55887257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).