3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid

C13H12BrN3O4 — CID 103080580

IUPAC3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid
SMILESCn1cc([N+](=O)[O-])c(C(Cc2ccc(Br)cc2)C(=O)O)n1
InChIInChI=1S/C13H12BrN3O4/c1-16-7-11(17(20)21)12(15-16)10(13(18)19)6-8-2-4-9(14)5-3-8/h2-5,7,10H,6H2,1H3,(H,18,19)
InChIKeyPOWMMEMFUNQLNR-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.50
Rot. Bonds5

About 3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid

3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid (PubChem CID 103080580) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid
PubChem CID103080580
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid
SMILESCn1cc([N+](=O)[O-])c(C(Cc2ccc(Br)cc2)C(=O)O)n1
InChIInChI=1S/C13H12BrN3O4/c1-16-7-11(17(20)21)12(15-16)10(13(18)19)6-8-2-4-9(14)5-3-8/h2-5,7,10H,6H2,1H3,(H,18,19)
InChIKeyPOWMMEMFUNQLNR-UHFFFAOYSA-N
XLogP2.50
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.50
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid (CID 103080580) is 3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid is Cn1cc([N+](=O)[O-])c(C(Cc2ccc(Br)cc2)C(=O)O)n1.
What is the InChIKey of 3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid?
The InChIKey is POWMMEMFUNQLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c1-16-7-11(17(20)21)12(15-16)10(13(18)19)6-8-2-4-9(14)5-3-8/h2-5,7,10H,6H2,1H3,(H,18,19).
What are the key properties of 3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid?
3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid has a molecular weight of 354.16 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid is sourced from PubChem (CID 103080580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).