methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate

C19H18N4O7 — CID 19342224

IUPACmethyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])c(C)c3)o2)cnn1C
InChIInChI=1S/C19H18N4O7/c1-11-8-12(4-6-15(11)23(26)27)29-10-13-5-7-16(30-13)18(24)21-14-9-20-22(2)17(14)19(25)28-3/h4-9H,10H2,1-3H3,(H,21,24)
InChIKeyZPZIGBJEYYOIQS-UHFFFAOYSA-N
MW414.37 g/mol
LogP2.85
Rot. Bonds7

About methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate

methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate (PubChem CID 19342224) has the molecular formula C19H18N4O7 and a molecular weight of 414.37 g/mol. Its IUPAC name is methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
PubChem CID19342224
Molecular FormulaC19H18N4O7
Molecular Weight414.37 g/mol
Exact Mass414.12
IUPAC Namemethyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])c(C)c3)o2)cnn1C
InChIInChI=1S/C19H18N4O7/c1-11-8-12(4-6-15(11)23(26)27)29-10-13-5-7-16(30-13)18(24)21-14-9-20-22(2)17(14)19(25)28-3/h4-9H,10H2,1-3H3,(H,21,24)
InChIKeyZPZIGBJEYYOIQS-UHFFFAOYSA-N
XLogP2.85
TPSA138.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

methyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
CID 19342126
N-(1,3-dimethylpyrazol-4-yl)-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19346174
N-ethyl-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461733
N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19294335
methyl 1-methyl-4-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
CID 19342140
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19410045
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19408810
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461723
5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide
CID 19450848
N-(2-benzoyl-4-chlorophenyl)-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461569
5-[(3-methyl-4-nitrophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)furan-2-carboxamide
CID 19332346

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate (CID 19342224) is methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])c(C)c3)o2)cnn1C.
What is the InChIKey of methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate?
The InChIKey is ZPZIGBJEYYOIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O7/c1-11-8-12(4-6-15(11)23(26)27)29-10-13-5-7-16(30-13)18(24)21-14-9-20-22(2)17(14)19(25)28-3/h4-9H,10H2,1-3H3,(H,21,24).
What are the key properties of methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate?
methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate has a molecular weight of 414.37 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate is sourced from PubChem (CID 19342224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).