2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide

C22H22N4O5 — CID 55520406

IUPAC2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
SMILESC/C=C/c1ccc(OCC(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C22H22N4O5/c1-4-5-16-6-11-19(20(13-16)30-3)31-14-22(27)23-21-12-15(2)24-25(21)17-7-9-18(10-8-17)26(28)29/h4-13H,14H2,1-3H3,(H,23,27)/b5-4+
InChIKeyLVVYKFKTLWCDTE-SNAWJCMRSA-N
MW422.44 g/mol
LogP4.15
Rot. Bonds8

About 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide

2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide (PubChem CID 55520406) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
PubChem CID55520406
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
SMILESC/C=C/c1ccc(OCC(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C22H22N4O5/c1-4-5-16-6-11-19(20(13-16)30-3)31-14-22(27)23-21-12-15(2)24-25(21)17-7-9-18(10-8-17)26(28)29/h4-13H,14H2,1-3H3,(H,23,27)/b5-4+
InChIKeyLVVYKFKTLWCDTE-SNAWJCMRSA-N
XLogP4.15
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.15
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

2-(2,5-dichlorophenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55502673
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55519065
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55519161
3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55574659
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 55519678
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86998058
2-(2,3-dihydro-1H-inden-5-yloxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55508067
3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55579810
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 7695867
(E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55520007
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-(5-methyl-2-nitrophenoxy)acetamide
CID 41459403
2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 16958959

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide?
The IUPAC name of 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide (CID 55520406) is 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide is C/C=C/c1ccc(OCC(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)c(OC)c1.
What is the InChIKey of 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide?
The InChIKey is LVVYKFKTLWCDTE-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-4-5-16-6-11-19(20(13-16)30-3)31-14-22(27)23-21-12-15(2)24-25(21)17-7-9-18(10-8-17)26(28)29/h4-13H,14H2,1-3H3,(H,23,27)/b5-4+.
What are the key properties of 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide?
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide has a molecular weight of 422.44 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 55520406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).