3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide

C19H16BrClN4O4 — CID 19566166

IUPAC3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
SMILESCC(Cn1cc(Br)cn1)C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H16BrClN4O4/c1-12(10-24-11-13(20)9-22-24)19(26)23-15-6-16(25(27)28)8-18(7-15)29-17-4-2-14(21)3-5-17/h2-9,11-12H,10H2,1H3,(H,23,26)
InChIKeyIUCVVBDMHAXSJW-UHFFFAOYSA-N
MW479.72 g/mol
LogP5.27
Rot. Bonds7

About 3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide

3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide (PubChem CID 19566166) has the molecular formula C19H16BrClN4O4 and a molecular weight of 479.72 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
PubChem CID19566166
Molecular FormulaC19H16BrClN4O4
Molecular Weight479.72 g/mol
Exact Mass478.00
IUPAC Name3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
SMILESCC(Cn1cc(Br)cn1)C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H16BrClN4O4/c1-12(10-24-11-13(20)9-22-24)19(26)23-15-6-16(25(27)28)8-18(7-15)29-17-4-2-14(21)3-5-17/h2-9,11-12H,10H2,1H3,(H,23,26)
InChIKeyIUCVVBDMHAXSJW-UHFFFAOYSA-N
XLogP5.27
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.72
LogP ≤ 55.27
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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Related Compounds

3-(4-bromopyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)-2-methylpropanamide
CID 19564652
3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19570413
3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
CID 19564658
2-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]acetamide
CID 19517803
2-(4-bromopyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19537697
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19564331
2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19537723
1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271762
2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 19562392
3-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-methylpropanamide
CID 19566294
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539427
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568284

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide (CID 19566166) is 3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide is CC(Cn1cc(Br)cn1)C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide?
The InChIKey is IUCVVBDMHAXSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN4O4/c1-12(10-24-11-13(20)9-22-24)19(26)23-15-6-16(25(27)28)8-18(7-15)29-17-4-2-14(21)3-5-17/h2-9,11-12H,10H2,1H3,(H,23,26).
What are the key properties of 3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide?
3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide has a molecular weight of 479.72 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-methylpropanamide is sourced from PubChem (CID 19566166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).