3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine

C14H17BrN4O3 — CID 174464507

IUPAC3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine
SMILESCOCCn1nc(Br)c([N+](=O)[O-])c1NCCc1ccccc1
InChIInChI=1S/C14H17BrN4O3/c1-22-10-9-18-14(12(19(20)21)13(15)17-18)16-8-7-11-5-3-2-4-6-11/h2-6,16H,7-10H2,1H3
InChIKeyFFDMXCQAYZMRMM-UHFFFAOYSA-N
MW369.22 g/mol
LogP2.85
Rot. Bonds8

About 3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine

3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine (PubChem CID 174464507) has the molecular formula C14H17BrN4O3 and a molecular weight of 369.22 g/mol. Its IUPAC name is 3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine
PubChem CID174464507
Molecular FormulaC14H17BrN4O3
Molecular Weight369.22 g/mol
Exact Mass368.05
IUPAC Name3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine
SMILESCOCCn1nc(Br)c([N+](=O)[O-])c1NCCc1ccccc1
InChIInChI=1S/C14H17BrN4O3/c1-22-10-9-18-14(12(19(20)21)13(15)17-18)16-8-7-11-5-3-2-4-6-11/h2-6,16H,7-10H2,1H3
InChIKeyFFDMXCQAYZMRMM-UHFFFAOYSA-N
XLogP2.85
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 52.85
H-Bond Donors ≤ 51
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 3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine?
The IUPAC name of 3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine (CID 174464507) is 3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine.
What is the SMILES notation for 3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine?
The canonical SMILES for 3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine is COCCn1nc(Br)c([N+](=O)[O-])c1NCCc1ccccc1.
What is the InChIKey of 3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine?
The InChIKey is FFDMXCQAYZMRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O3/c1-22-10-9-18-14(12(19(20)21)13(15)17-18)16-8-7-11-5-3-2-4-6-11/h2-6,16H,7-10H2,1H3.
What are the key properties of 3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine?
3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine has a molecular weight of 369.22 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine is sourced from PubChem (CID 174464507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).