3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide

C20H19BrN4O4 — CID 55574659

IUPAC3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
SMILESCOc1ccc(CCC(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C20H19BrN4O4/c1-13-11-19(24(23-13)15-5-7-16(8-6-15)25(27)28)22-20(26)10-4-14-3-9-18(29-2)17(21)12-14/h3,5-9,11-12H,4,10H2,1-2H3,(H,22,26)
InChIKeyKPNQLAXUQHSZPQ-UHFFFAOYSA-N
MW459.30 g/mol
LogP4.43
Rot. Bonds7

About 3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide

3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide (PubChem CID 55574659) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
PubChem CID55574659
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC Name3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
SMILESCOc1ccc(CCC(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C20H19BrN4O4/c1-13-11-19(24(23-13)15-5-7-16(8-6-15)25(27)28)22-20(26)10-4-14-3-9-18(29-2)17(21)12-14/h3,5-9,11-12H,4,10H2,1-2H3,(H,22,26)
InChIKeyKPNQLAXUQHSZPQ-UHFFFAOYSA-N
XLogP4.43
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 54.43
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

N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide
CID 55519999
3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]propanamide
CID 112805936
3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55579810
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55502869
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55520406
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86998058
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 55520511
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55519161
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55519065
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide
CID 95149464
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55507980
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55520312

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide (CID 55574659) is 3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide is COc1ccc(CCC(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The InChIKey is KPNQLAXUQHSZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c1-13-11-19(24(23-13)15-5-7-16(8-6-15)25(27)28)22-20(26)10-4-14-3-9-18(29-2)17(21)12-14/h3,5-9,11-12H,4,10H2,1-2H3,(H,22,26).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide has a molecular weight of 459.30 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 55574659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).