5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine

C12H14BrN5O3 — CID 106999146

IUPAC5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine
SMILESCCc1nn(-c2ncc(Br)c(OC)n2)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN5O3/c1-4-8-10(18(19)20)9(5-2)17(16-8)12-14-6-7(13)11(15-12)21-3/h6H,4-5H2,1-3H3
InChIKeyJZYGODHDMJCKCA-UHFFFAOYSA-N
MW356.18 g/mol
LogP2.47
Rot. Bonds5

About 5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine

5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine (PubChem CID 106999146) has the molecular formula C12H14BrN5O3 and a molecular weight of 356.18 g/mol. Its IUPAC name is 5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine.

Molecular Properties

Compound Name5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine
PubChem CID106999146
Molecular FormulaC12H14BrN5O3
Molecular Weight356.18 g/mol
Exact Mass355.03
IUPAC Name5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine
SMILESCCc1nn(-c2ncc(Br)c(OC)n2)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN5O3/c1-4-8-10(18(19)20)9(5-2)17(16-8)12-14-6-7(13)11(15-12)21-3/h6H,4-5H2,1-3H3
InChIKeyJZYGODHDMJCKCA-UHFFFAOYSA-N
XLogP2.47
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine
CID 106999148
3-(3,5-diethyl-4-nitropyrazol-1-yl)pyridine-4-carbonitrile
CID 82702377
6-(3,5-diethyl-4-nitropyrazol-1-yl)pyridine-2-carbonitrile
CID 82703242
5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine
CID 133344618
2-(3,5-diethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol
CID 82702463
4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide
CID 103745953
methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate
CID 82702110
5-bromo-4-methoxy-2-pyrrolidin-1-ylpyrimidine
CID 103726579
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594
3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
CID 169487428
1-(5-bromo-4-methoxypyrimidin-2-yl)-3-propylazetidin-3-ol
CID 106998453
3-ethyl-1,5-dimethyl-4-nitropyrazole
CID 89037224

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine?
The IUPAC name of 5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine (CID 106999146) is 5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine.
What is the SMILES notation for 5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine?
The canonical SMILES for 5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine is CCc1nn(-c2ncc(Br)c(OC)n2)c(CC)c1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine?
The InChIKey is JZYGODHDMJCKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O3/c1-4-8-10(18(19)20)9(5-2)17(16-8)12-14-6-7(13)11(15-12)21-3/h6H,4-5H2,1-3H3.
What are the key properties of 5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine?
5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine has a molecular weight of 356.18 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine is sourced from PubChem (CID 106999146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).