N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C18H16F2N4O6 — CID 19460913

IUPACN-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCCOc1cc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)ccc1OC(F)F
InChIInChI=1S/C18H16F2N4O6/c1-2-28-16-7-11(3-5-14(16)30-18(19)20)22-17(25)15-6-4-13(29-15)10-23-9-12(8-21-23)24(26)27/h3-9,18H,2,10H2,1H3,(H,22,25)
InChIKeyLYPJTMQZYXMMHN-UHFFFAOYSA-N
MW422.34 g/mol
LogP3.68
Rot. Bonds9

About N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 19460913) has the molecular formula C18H16F2N4O6 and a molecular weight of 422.34 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID19460913
Molecular FormulaC18H16F2N4O6
Molecular Weight422.34 g/mol
Exact Mass422.10
IUPAC NameN-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCCOc1cc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)ccc1OC(F)F
InChIInChI=1S/C18H16F2N4O6/c1-2-28-16-7-11(3-5-14(16)30-18(19)20)22-17(25)15-6-4-13(29-15)10-23-9-12(8-21-23)24(26)27/h3-9,18H,2,10H2,1H3,(H,22,25)
InChIKeyLYPJTMQZYXMMHN-UHFFFAOYSA-N
XLogP3.68
TPSA121.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 53.68
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

N-[1-(ethoxymethyl)pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460961
N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459182
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459133
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19413402
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460915
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263174
N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 124849162
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19456761
diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19459130
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459210
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460858
5-[(4-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19460940

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 19460913) is N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is CCOc1cc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)ccc1OC(F)F.
What is the InChIKey of N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is LYPJTMQZYXMMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O6/c1-2-28-16-7-11(3-5-14(16)30-18(19)20)22-17(25)15-6-4-13(29-15)10-23-9-12(8-21-23)24(26)27/h3-9,18H,2,10H2,1H3,(H,22,25).
What are the key properties of N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 422.34 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 19460913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).