3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide

C21H22N4O4 — CID 55579810

IUPAC3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
SMILESCc1ccc(OCCC(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C21H22N4O4/c1-14-4-9-19(15(2)12-14)29-11-10-21(26)22-20-13-16(3)23-24(20)17-5-7-18(8-6-17)25(27)28/h4-9,12-13H,10-11H2,1-3H3,(H,22,26)
InChIKeyYILWWYLPFGRWKH-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.11
Rot. Bonds7

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

3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide (PubChem CID 55579810) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
PubChem CID55579810
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
SMILESCc1ccc(OCCC(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C21H22N4O4/c1-14-4-9-19(15(2)12-14)29-11-10-21(26)22-20-13-16(3)23-24(20)17-5-7-18(8-6-17)25(27)28/h4-9,12-13H,10-11H2,1-3H3,(H,22,26)
InChIKeyYILWWYLPFGRWKH-UHFFFAOYSA-N
XLogP4.11
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.11
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-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(2,4-dimethylphenoxy)propanamide
CID 55726149
3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55574659
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2-methylphenyl)acetamide
CID 55519581
2-(2,5-dichlorophenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55502673
3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55507513
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide
CID 55519999
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-(2,2,2-trifluoroethoxy)acetamide
CID 86998058
3-(2,3-dimethylphenoxy)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]propanamide
CID 112816929
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-(5-methyl-2-nitrophenoxy)acetamide
CID 41459403
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55520406

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The IUPAC name of 3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide (CID 55579810) is 3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The canonical SMILES for 3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide is Cc1ccc(OCCC(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The InChIKey is YILWWYLPFGRWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-14-4-9-19(15(2)12-14)29-11-10-21(26)22-20-13-16(3)23-24(20)17-5-7-18(8-6-17)25(27)28/h4-9,12-13H,10-11H2,1-3H3,(H,22,26).
What are the key properties of 3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide has a molecular weight of 394.43 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 55579810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).