2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide

C16H20BrN7O5 — CID 19529797

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide
SMILESCCn1ncc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1C(=O)N1CCOCC1
InChIInChI=1S/C16H20BrN7O5/c1-3-22-14(16(26)21-4-6-29-7-5-21)11(8-18-22)19-12(25)9-23-10(2)13(17)15(20-23)24(27)28/h8H,3-7,9H2,1-2H3,(H,19,25)
InChIKeyIDKSNWJZIRYTAM-UHFFFAOYSA-N
MW470.28 g/mol
LogP1.19
Rot. Bonds6

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide (PubChem CID 19529797) has the molecular formula C16H20BrN7O5 and a molecular weight of 470.28 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide
PubChem CID19529797
Molecular FormulaC16H20BrN7O5
Molecular Weight470.28 g/mol
Exact Mass469.07
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide
SMILESCCn1ncc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1C(=O)N1CCOCC1
InChIInChI=1S/C16H20BrN7O5/c1-3-22-14(16(26)21-4-6-29-7-5-21)11(8-18-22)19-12(25)9-23-10(2)13(17)15(20-23)24(27)28/h8H,3-7,9H2,1-2H3,(H,19,25)
InChIKeyIDKSNWJZIRYTAM-UHFFFAOYSA-N
XLogP1.19
TPSA137.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide
CID 19521175
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480868
3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]propanamide
CID 17022862
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555678
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519310
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide
CID 19338974
4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19529522
(E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19338834
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2,3-dimethylphenyl)acetamide
CID 19529547
4,5-dibromo-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiophene-2-carboxamide
CID 19338922
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 1101534
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide
CID 19529803

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide (CID 19529797) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide is CCn1ncc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1C(=O)N1CCOCC1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide?
The InChIKey is IDKSNWJZIRYTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN7O5/c1-3-22-14(16(26)21-4-6-29-7-5-21)11(8-18-22)19-12(25)9-23-10(2)13(17)15(20-23)24(27)28/h8H,3-7,9H2,1-2H3,(H,19,25).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide has a molecular weight of 470.28 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 19529797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).