1-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid

C19H16BrN3O5 — CID 11339792

IUPAC1-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16BrN3O5/c1-12-7-17(19(24)25)21-22(12)10-14-9-15(20)5-6-18(14)28-11-13-3-2-4-16(8-13)23(26)27/h2-9H,10-11H2,1H3,(H,24,25)
InChIKeyPEFWYQSRMAXILL-UHFFFAOYSA-N
MW446.26 g/mol
LogP4.19
Rot. Bonds7

About 1-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid

1-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 11339792) has the molecular formula C19H16BrN3O5 and a molecular weight of 446.26 g/mol. Its IUPAC name is 1-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID11339792
Molecular FormulaC19H16BrN3O5
Molecular Weight446.26 g/mol
Exact Mass445.03
IUPAC Name1-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16BrN3O5/c1-12-7-17(19(24)25)21-22(12)10-14-9-15(20)5-6-18(14)28-11-13-3-2-4-16(8-13)23(26)27/h2-9H,10-11H2,1H3,(H,24,25)
InChIKeyPEFWYQSRMAXILL-UHFFFAOYSA-N
XLogP4.19
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 54.19
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 1-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid (CID 11339792) is 1-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is PEFWYQSRMAXILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O5/c1-12-7-17(19(24)25)21-22(12)10-14-9-15(20)5-6-18(14)28-11-13-3-2-4-16(8-13)23(26)27/h2-9H,10-11H2,1H3,(H,24,25).
What are the key properties of 1-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
1-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 446.26 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 11339792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).