4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline

C14H11BrN4O2 — CID 103964827

IUPAC4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline
SMILESCc1nn(-c2c([N+](=O)[O-])cnc3ccccc23)c(C)c1Br
InChIInChI=1S/C14H11BrN4O2/c1-8-13(15)9(2)18(17-8)14-10-5-3-4-6-11(10)16-7-12(14)19(20)21/h3-7H,1-2H3
InChIKeyBZMRMSLRXVSKJW-UHFFFAOYSA-N
MW347.17 g/mol
LogP3.71
Rot. Bonds2

About 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline (PubChem CID 103964827) has the molecular formula C14H11BrN4O2 and a molecular weight of 347.17 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline
PubChem CID103964827
Molecular FormulaC14H11BrN4O2
Molecular Weight347.17 g/mol
Exact Mass346.01
IUPAC Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline
SMILESCc1nn(-c2c([N+](=O)[O-])cnc3ccccc23)c(C)c1Br
InChIInChI=1S/C14H11BrN4O2/c1-8-13(15)9(2)18(17-8)14-10-5-3-4-6-11(10)16-7-12(14)19(20)21/h3-7H,1-2H3
InChIKeyBZMRMSLRXVSKJW-UHFFFAOYSA-N
XLogP3.71
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 53.71
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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Related Compounds

4-bromo-1-(5-bromo-2-nitrophenyl)-3,5-dimethylpyrazole
CID 65343683
1-(3-nitroquinolin-4-yl)pyrrolidine-3,4-diol
CID 106673427
4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole
CID 66081126
3-methyl-1-(3-nitroquinolin-4-yl)piperidin-4-ol
CID 114680956
4-chloro-3-nitroquinoline;ethane
CID 90799881
3-nitro-4-(2-propylimidazol-1-yl)quinoline
CID 103964908
4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole
CID 83004087
1-(3-nitroquinolin-4-yl)pyrrole-2-carbonitrile
CID 114653212
2-methyl-1-(3-nitroquinolin-4-yl)piperidin-4-amine
CID 103964815
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-5-nitropyridine
CID 62475881
4-(2-bromophenoxy)-3-nitroquinoline
CID 103963836
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole
CID 102771553

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline?
The IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline (CID 103964827) is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline?
The canonical SMILES for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline is Cc1nn(-c2c([N+](=O)[O-])cnc3ccccc23)c(C)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline?
The InChIKey is BZMRMSLRXVSKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O2/c1-8-13(15)9(2)18(17-8)14-10-5-3-4-6-11(10)16-7-12(14)19(20)21/h3-7H,1-2H3.
What are the key properties of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline?
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline has a molecular weight of 347.17 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline is sourced from PubChem (CID 103964827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).