N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide

C16H20N4O5 — CID 19262996

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)NCCc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C16H20N4O5/c1-4-19-10-12(20(22)23)15(18-19)16(21)17-8-7-11-5-6-13(24-2)14(9-11)25-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,21)
InChIKeyPSZRGFFJEJHKNW-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.80
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 19262996) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID19262996
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)NCCc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C16H20N4O5/c1-4-19-10-12(20(22)23)15(18-19)16(21)17-8-7-11-5-6-13(24-2)14(9-11)25-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,21)
InChIKeyPSZRGFFJEJHKNW-UHFFFAOYSA-N
XLogP1.80
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478338
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9151136
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2690970
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 48586348
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518571
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2930417
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266143
1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1272041
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528467

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide (CID 19262996) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)NCCc2ccc(OC)c(OC)c2)n1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is PSZRGFFJEJHKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-4-19-10-12(20(22)23)15(18-19)16(21)17-8-7-11-5-6-13(24-2)14(9-11)25-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,21).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 348.36 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19262996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).