3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide

C22H23N5O6 — CID 19562212

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
SMILESCc1cccc(Oc2cc(NC(=O)C(C)Cn3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H23N5O6/c1-13-6-5-7-19(8-13)33-20-10-17(9-18(11-20)26(29)30)23-22(28)14(2)12-25-16(4)21(27(31)32)15(3)24-25/h5-11,14H,12H2,1-4H3,(H,23,28)
InChIKeyFYQUFMMDGSTZMU-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.69
Rot. Bonds8

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide (PubChem CID 19562212) has the molecular formula C22H23N5O6 and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
PubChem CID19562212
Molecular FormulaC22H23N5O6
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
SMILESCc1cccc(Oc2cc(NC(=O)C(C)Cn3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H23N5O6/c1-13-6-5-7-19(8-13)33-20-10-17(9-18(11-20)26(29)30)23-22(28)14(2)12-25-16(4)21(27(31)32)15(3)24-25/h5-11,14H,12H2,1-4H3,(H,23,28)
InChIKeyFYQUFMMDGSTZMU-UHFFFAOYSA-N
XLogP4.69
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-methylpyrazol-1-yl)propanamide
CID 19536976
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide
CID 19562274
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19564331
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19543747
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19515738
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19568585
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 4765802
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]propanamide
CID 19557809
N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551662
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19531914
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
CID 19497383
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
CID 19519455

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide (CID 19562212) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide is Cc1cccc(Oc2cc(NC(=O)C(C)Cn3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide?
The InChIKey is FYQUFMMDGSTZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6/c1-13-6-5-7-19(8-13)33-20-10-17(9-18(11-20)26(29)30)23-22(28)14(2)12-25-16(4)21(27(31)32)15(3)24-25/h5-11,14H,12H2,1-4H3,(H,23,28).
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide has a molecular weight of 453.46 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide is sourced from PubChem (CID 19562212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).