N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide

C20H19N5O6 — CID 19551662

IUPACN-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cc(Oc2cccc(C)c2)cc([N+](=O)[O-])c1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C20H19N5O6/c1-3-19(23-12-16(11-21-23)25(29)30)20(26)22-14-8-15(24(27)28)10-18(9-14)31-17-6-4-5-13(2)7-17/h4-12,19H,3H2,1-2H3,(H,22,26)
InChIKeyWCYQCYLSHVIFDJ-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.39
Rot. Bonds8

About N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide

N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide (PubChem CID 19551662) has the molecular formula C20H19N5O6 and a molecular weight of 425.40 g/mol. Its IUPAC name is N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide
PubChem CID19551662
Molecular FormulaC20H19N5O6
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC NameN-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cc(Oc2cccc(C)c2)cc([N+](=O)[O-])c1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C20H19N5O6/c1-3-19(23-12-16(11-21-23)25(29)30)20(26)22-14-8-15(24(27)28)10-18(9-14)31-17-6-4-5-13(2)7-17/h4-12,19H,3H2,1-2H3,(H,22,26)
InChIKeyWCYQCYLSHVIFDJ-UHFFFAOYSA-N
XLogP4.39
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.39
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

2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide
CID 19551796
2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]butanamide
CID 19551489
N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555530
N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-methylpyrazol-1-yl)propanamide
CID 19536976
N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528845
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553492
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19562212
N-(2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551533
2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19528832
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534540
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
CID 19516282
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551684

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide (CID 19551662) is N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide is CCC(C(=O)Nc1cc(Oc2cccc(C)c2)cc([N+](=O)[O-])c1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is WCYQCYLSHVIFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6/c1-3-19(23-12-16(11-21-23)25(29)30)20(26)22-14-8-15(24(27)28)10-18(9-14)31-17-6-4-5-13(2)7-17/h4-12,19H,3H2,1-2H3,(H,22,26).
What are the key properties of N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide?
N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 425.40 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19551662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).