2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide

C25H46N4O4 — CID 19528152

IUPAC2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(C)n1cc([N+](=O)[O-])c(OC)n1
InChIInChI=1S/C25H46N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-24(30)22(2)28-21-23(29(31)32)25(27-28)33-3/h21-22H,4-20H2,1-3H3,(H,26,30)
InChIKeyOVQDOIZMKSTKQT-UHFFFAOYSA-N
MW466.67 g/mol
LogP6.74
Rot. Bonds21

About 2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide

2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide (PubChem CID 19528152) has the molecular formula C25H46N4O4 and a molecular weight of 466.67 g/mol. Its IUPAC name is 2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide.

Molecular Properties

Compound Name2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
PubChem CID19528152
Molecular FormulaC25H46N4O4
Molecular Weight466.67 g/mol
Exact Mass466.35
IUPAC Name2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(C)n1cc([N+](=O)[O-])c(OC)n1
InChIInChI=1S/C25H46N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-24(30)22(2)28-21-23(29(31)32)25(27-28)33-3/h21-22H,4-20H2,1-3H3,(H,26,30)
InChIKeyOVQDOIZMKSTKQT-UHFFFAOYSA-N
XLogP6.74
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxy-4-nitropyrazol-1-yl)-N-prop-2-enylpropanamide
CID 19528144
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528404
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(1-phenylethyl)propanamide
CID 19528180
methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate
CID 42561442
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528129
1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
CID 19263859
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528373
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 171131091
(2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 841151
propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19528182
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528241
2-(3-methoxy-4-nitropyrazol-1-yl)-N-propan-2-ylacetamide
CID 19516269

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide?
The IUPAC name of 2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide (CID 19528152) is 2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide.
What is the SMILES notation for 2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide?
The canonical SMILES for 2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide is CCCCCCCCCCCCCCCCCCNC(=O)C(C)n1cc([N+](=O)[O-])c(OC)n1.
What is the InChIKey of 2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide?
The InChIKey is OVQDOIZMKSTKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-24(30)22(2)28-21-23(29(31)32)25(27-28)33-3/h21-22H,4-20H2,1-3H3,(H,26,30).
What are the key properties of 2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide?
2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide has a molecular weight of 466.67 g/mol, XLogP of 6.74, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide is sourced from PubChem (CID 19528152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).