N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide

C20H22N4O5 — CID 19415067

IUPACN-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCCn1nccc1C(C)NC(=O)c1ccc(COc2ccc([N+](=O)[O-])c(C)c2)o1
InChIInChI=1S/C20H22N4O5/c1-4-23-18(9-10-21-23)14(3)22-20(25)19-8-6-16(29-19)12-28-15-5-7-17(24(26)27)13(2)11-15/h5-11,14H,4,12H2,1-3H3,(H,22,25)
InChIKeyZEVJUFWOBIAAFG-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.78
Rot. Bonds8

About N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide

N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19415067) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID19415067
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC NameN-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCCn1nccc1C(C)NC(=O)c1ccc(COc2ccc([N+](=O)[O-])c(C)c2)o1
InChIInChI=1S/C20H22N4O5/c1-4-23-18(9-10-21-23)14(3)22-20(25)19-8-6-16(29-19)12-28-15-5-7-17(24(26)27)13(2)11-15/h5-11,14H,4,12H2,1-3H3,(H,22,25)
InChIKeyZEVJUFWOBIAAFG-UHFFFAOYSA-N
XLogP3.78
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.78
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-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide
CID 19454649
N-ethyl-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461733
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
5-[(4-chloro-3-methylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]furan-2-carboxamide
CID 19417098
5-[(3-methyl-4-nitrophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)furan-2-carboxamide
CID 19332346
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19332951
N-(1,3-dimethylpyrazol-4-yl)-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19346174
N-[2-(diethylamino)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461738
methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
CID 19342224
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19411929
N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19294335
5-[(4-chloro-3-methylphenoxy)methyl]-N-[1-(1-ethylpyrazol-3-yl)ethyl]furan-2-carboxamide
CID 19417199

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19415067) is N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is CCn1nccc1C(C)NC(=O)c1ccc(COc2ccc([N+](=O)[O-])c(C)c2)o1.
What is the InChIKey of N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is ZEVJUFWOBIAAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-4-23-18(9-10-21-23)14(3)22-20(25)19-8-6-16(29-19)12-28-15-5-7-17(24(26)27)13(2)11-15/h5-11,14H,4,12H2,1-3H3,(H,22,25).
What are the key properties of N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?
N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19415067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).