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

C21H21N5O6 — CID 19528832

IUPAC2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)C(C)n3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H21N5O6/c1-12-5-13(2)14(3)20(6-12)32-19-8-16(7-17(9-19)25(28)29)23-21(27)15(4)24-11-18(10-22-24)26(30)31/h5-11,15H,1-4H3,(H,23,27)
InChIKeyCTWRRPFCLRZQDP-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.62
Rot. Bonds7

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

2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide (PubChem CID 19528832) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
PubChem CID19528832
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Name2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)C(C)n3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H21N5O6/c1-12-5-13(2)14(3)20(6-12)32-19-8-16(7-17(9-19)25(28)29)23-21(27)15(4)24-11-18(10-22-24)26(30)31/h5-11,15H,1-4H3,(H,23,27)
InChIKeyCTWRRPFCLRZQDP-UHFFFAOYSA-N
XLogP4.62
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.62
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-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528845
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534540
3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19555529
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19528541
2-(4-bromopyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19537697
1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502615
2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19475620
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528284
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19568585
1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505016
1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19279666
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide
CID 19533416

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?
The IUPAC name of 2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide (CID 19528832) is 2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide.
What is the SMILES notation for 2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?
The canonical SMILES for 2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)C(C)n3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?
The InChIKey is CTWRRPFCLRZQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-12-5-13(2)14(3)20(6-12)32-19-8-16(7-17(9-19)25(28)29)23-21(27)15(4)24-11-18(10-22-24)26(30)31/h5-11,15H,1-4H3,(H,23,27).
What are the key properties of 2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?
2-(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 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide is sourced from PubChem (CID 19528832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).