3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide

C21H21N5O6 — CID 19555529

IUPAC3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)CCn3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H21N5O6/c1-13-6-14(2)15(3)20(7-13)32-19-9-16(8-17(10-19)25(28)29)23-21(27)4-5-24-12-18(11-22-24)26(30)31/h6-12H,4-5H2,1-3H3,(H,23,27)
InChIKeyJXENMOGATSQISL-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.45
Rot. Bonds8

About 3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide

3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide (PubChem CID 19555529) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is 3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
PubChem CID19555529
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Name3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)CCn3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H21N5O6/c1-13-6-14(2)15(3)20(7-13)32-19-9-16(8-17(10-19)25(28)29)23-21(27)4-5-24-12-18(11-22-24)26(30)31/h6-12H,4-5H2,1-3H3,(H,23,27)
InChIKeyJXENMOGATSQISL-UHFFFAOYSA-N
XLogP4.45
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.45
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

3-(4-bromo-3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19567808
1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502615
N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555530
2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19528832
3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19539558
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539679
2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19475620
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19563604
2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide
CID 19521033
3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490135
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19550250
3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19542075

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?
The IUPAC name of 3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide (CID 19555529) is 3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide.
What is the SMILES notation for 3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?
The canonical SMILES for 3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)CCn3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?
The InChIKey is JXENMOGATSQISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-13-6-14(2)15(3)20(7-13)32-19-9-16(8-17(10-19)25(28)29)23-21(27)4-5-24-12-18(11-22-24)26(30)31/h6-12H,4-5H2,1-3H3,(H,23,27).
What are the key properties of 3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?
3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide has a molecular weight of 439.43 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide is sourced from PubChem (CID 19555529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).