3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide

C20H19BrN4O5 — CID 19541613

IUPAC3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide
SMILESCOc1ccccc1Oc1cc(NC(=O)CCn2ncc(Br)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H19BrN4O5/c1-13-17(21)12-22-24(13)8-7-20(26)23-14-9-15(25(27)28)11-16(10-14)30-19-6-4-3-5-18(19)29-2/h3-6,9-12H,7-8H2,1-2H3,(H,23,26)
InChIKeySNFIETRYSCPHKT-UHFFFAOYSA-N
MW475.30 g/mol
LogP4.69
Rot. Bonds8

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

3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide (PubChem CID 19541613) has the molecular formula C20H19BrN4O5 and a molecular weight of 475.30 g/mol. Its IUPAC name is 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide.

Molecular Properties

Compound Name3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide
PubChem CID19541613
Molecular FormulaC20H19BrN4O5
Molecular Weight475.30 g/mol
Exact Mass474.05
IUPAC Name3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide
SMILESCOc1ccccc1Oc1cc(NC(=O)CCn2ncc(Br)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H19BrN4O5/c1-13-17(21)12-22-24(13)8-7-20(26)23-14-9-15(25(27)28)11-16(10-14)30-19-6-4-3-5-18(19)29-2/h3-6,9-12H,7-8H2,1-2H3,(H,23,26)
InChIKeySNFIETRYSCPHKT-UHFFFAOYSA-N
XLogP4.69
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19570173
3-(4-chloro-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19552347
N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569914
2-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]acetamide
CID 19517803
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide
CID 19474688
3-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19541820
2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485642
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19559932
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19517005
3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19539558
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19264390
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541811

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide?
The IUPAC name of 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide (CID 19541613) is 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide.
What is the SMILES notation for 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide?
The canonical SMILES for 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide is COc1ccccc1Oc1cc(NC(=O)CCn2ncc(Br)c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide?
The InChIKey is SNFIETRYSCPHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O5/c1-13-17(21)12-22-24(13)8-7-20(26)23-14-9-15(25(27)28)11-16(10-14)30-19-6-4-3-5-18(19)29-2/h3-6,9-12H,7-8H2,1-2H3,(H,23,26).
What are the key properties of 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide?
3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide has a molecular weight of 475.30 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide is sourced from PubChem (CID 19541613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).