N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

C20H20N4O4 — CID 55779100

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H20N4O4/c1-14-4-3-5-15(2)19(14)28-11-10-21-20(25)16-12-22-23(13-16)17-6-8-18(9-7-17)24(26)27/h3-9,12-13H,10-11H2,1-2H3,(H,21,25)
InChIKeyFEGOVDNDESUSRZ-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.21
Rot. Bonds7

About N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 55779100) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID55779100
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H20N4O4/c1-14-4-3-5-15(2)19(14)28-11-10-21-20(25)16-12-22-23(13-16)17-6-8-18(9-7-17)24(26)27/h3-9,12-13H,10-11H2,1-2H3,(H,21,25)
InChIKeyFEGOVDNDESUSRZ-UHFFFAOYSA-N
XLogP3.21
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.21
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

1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide
CID 55803139
N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211
N-[2-(1H-indol-3-yl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55702555
N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55756772
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 60511369
N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55907257
1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119447389
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55784998
N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 87026264
N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 47057548
N'-(4-bromobenzoyl)-1-(4-nitrophenyl)pyrazole-4-carbohydrazide
CID 78883917
1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide
CID 55855677

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 55779100) is N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is Cc1cccc(C)c1OCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is FEGOVDNDESUSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-14-4-3-5-15(2)19(14)28-11-10-21-20(25)16-12-22-23(13-16)17-6-8-18(9-7-17)24(26)27/h3-9,12-13H,10-11H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55779100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).