2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide

C25H23N5O6 — CID 19461352

IUPAC2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1cccc(NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C25H23N5O6/c1-3-29-20(11-12-26-29)24(31)27-17-5-4-6-18(14-17)28-25(32)23-10-8-19(36-23)15-35-22-9-7-16(2)13-21(22)30(33)34/h4-14H,3,15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyKLDRBFKKDDVOPO-UHFFFAOYSA-N
MW489.49 g/mol
LogP4.80
Rot. Bonds9

About 2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide

2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide (PubChem CID 19461352) has the molecular formula C25H23N5O6 and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide
PubChem CID19461352
Molecular FormulaC25H23N5O6
Molecular Weight489.49 g/mol
Exact Mass489.16
IUPAC Name2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1cccc(NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C25H23N5O6/c1-3-29-20(11-12-26-29)24(31)27-17-5-4-6-18(14-17)28-25(32)23-10-8-19(36-23)15-35-22-9-7-16(2)13-21(22)30(33)34/h4-14H,3,15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyKLDRBFKKDDVOPO-UHFFFAOYSA-N
XLogP4.80
TPSA141.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.80
H-Bond Donors ≤ 52
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-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19340511
N-(4-fluorophenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 5067006
N-[3-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide
CID 19415389
N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide
CID 19452540
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19336014
5-[(4-methyl-2-nitrophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)furan-2-carboxamide
CID 19393403
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19395994
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19411455
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19462856
5-[(4-methyl-2-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]furan-2-carboxamide
CID 19292533
2-ethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 19578896
N-[(1-ethylpyrazol-3-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19331052

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide (CID 19461352) is 2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide is CCn1nccc1C(=O)Nc1cccc(NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)c1.
What is the InChIKey of 2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide?
The InChIKey is KLDRBFKKDDVOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O6/c1-3-29-20(11-12-26-29)24(31)27-17-5-4-6-18(14-17)28-25(32)23-10-8-19(36-23)15-35-22-9-7-16(2)13-21(22)30(33)34/h4-14H,3,15H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide?
2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide has a molecular weight of 489.49 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19461352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).