2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide

C19H17BrN4O4 — CID 19517205

IUPAC2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
SMILESCc1ccc(Oc2cc(NC(=O)Cn3cc(Br)c(C)n3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17BrN4O4/c1-12-3-5-16(6-4-12)28-17-8-14(7-15(9-17)24(26)27)21-19(25)11-23-10-18(20)13(2)22-23/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyCIULWGSLEGYMCU-UHFFFAOYSA-N
MW445.27 g/mol
LogP4.60
Rot. Bonds6

About 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide

2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide (PubChem CID 19517205) has the molecular formula C19H17BrN4O4 and a molecular weight of 445.27 g/mol. Its IUPAC name is 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
PubChem CID19517205
Molecular FormulaC19H17BrN4O4
Molecular Weight445.27 g/mol
Exact Mass444.04
IUPAC Name2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
SMILESCc1ccc(Oc2cc(NC(=O)Cn3cc(Br)c(C)n3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17BrN4O4/c1-12-3-5-16(6-4-12)28-17-8-14(7-15(9-17)24(26)27)21-19(25)11-23-10-18(20)13(2)22-23/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyCIULWGSLEGYMCU-UHFFFAOYSA-N
XLogP4.60
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 54.60
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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19525531
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517217
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19523111
N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565913
1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502619
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19520658
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19525526
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]propanamide
CID 19557809
2-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]acetamide
CID 19517803
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
CID 19516282
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19515738
2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide
CID 19521033

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide (CID 19517205) is 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide is Cc1ccc(Oc2cc(NC(=O)Cn3cc(Br)c(C)n3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide?
The InChIKey is CIULWGSLEGYMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O4/c1-12-3-5-16(6-4-12)28-17-8-14(7-15(9-17)24(26)27)21-19(25)11-23-10-18(20)13(2)22-23/h3-10H,11H2,1-2H3,(H,21,25).
What are the key properties of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide?
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide has a molecular weight of 445.27 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 19517205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).