(4-bromo-2-nitrophenyl) 1,5-dimethylpyrazole-4-carboxylate

C12H10BrN3O4 — CID 71987647

IUPAC(4-bromo-2-nitrophenyl) 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Br)cc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C12H10BrN3O4/c1-7-9(6-14-15(7)2)12(17)20-11-4-3-8(13)5-10(11)16(18)19/h3-6H,1-2H3
InChIKeyNKAVVSRFKWPQKE-UHFFFAOYSA-N
MW340.13 g/mol
LogP2.62
Rot. Bonds3

About (4-bromo-2-nitrophenyl) 1,5-dimethylpyrazole-4-carboxylate

(4-bromo-2-nitrophenyl) 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 71987647) has the molecular formula C12H10BrN3O4 and a molecular weight of 340.13 g/mol. Its IUPAC name is (4-bromo-2-nitrophenyl) 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-nitrophenyl) 1,5-dimethylpyrazole-4-carboxylate
PubChem CID71987647
Molecular FormulaC12H10BrN3O4
Molecular Weight340.13 g/mol
Exact Mass338.99
IUPAC Name(4-bromo-2-nitrophenyl) 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Br)cc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C12H10BrN3O4/c1-7-9(6-14-15(7)2)12(17)20-11-4-3-8(13)5-10(11)16(18)19/h3-6H,1-2H3
InChIKeyNKAVVSRFKWPQKE-UHFFFAOYSA-N
XLogP2.62
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 52.62
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate
CID 160555576
(4-bromo-2-nitrophenyl) ethaneperoxoate
CID 87725155
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
N-(4-ethyl-3-nitrophenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 86925257
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate
CID 2725615
N-(4-bromo-2-pyridinyl)-1,5-dimethylpyrazole-4-carboxamide
CID 102674177
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19563110
1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid
CID 82361102
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-chloropyridine
CID 103583721
tert-butyl 1,5-dimethylpyrazole-4-carboxylate
CID 63897009

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-nitrophenyl) 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of (4-bromo-2-nitrophenyl) 1,5-dimethylpyrazole-4-carboxylate (CID 71987647) is (4-bromo-2-nitrophenyl) 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for (4-bromo-2-nitrophenyl) 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for (4-bromo-2-nitrophenyl) 1,5-dimethylpyrazole-4-carboxylate is Cc1c(C(=O)Oc2ccc(Br)cc2[N+](=O)[O-])cnn1C.
What is the InChIKey of (4-bromo-2-nitrophenyl) 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is NKAVVSRFKWPQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O4/c1-7-9(6-14-15(7)2)12(17)20-11-4-3-8(13)5-10(11)16(18)19/h3-6H,1-2H3.
What are the key properties of (4-bromo-2-nitrophenyl) 1,5-dimethylpyrazole-4-carboxylate?
(4-bromo-2-nitrophenyl) 1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 340.13 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-nitrophenyl) 1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 71987647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).