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

C18H16N4O7 — CID 19342126

IUPACmethyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3)o2)cnn1C
InChIInChI=1S/C18H16N4O7/c1-21-16(18(24)27-2)14(9-19-21)20-17(23)15-8-7-13(29-15)10-28-12-5-3-11(4-6-12)22(25)26/h3-9H,10H2,1-2H3,(H,20,23)
InChIKeyPOZLBCMSXQSILC-UHFFFAOYSA-N
MW400.35 g/mol
LogP2.54
Rot. Bonds7

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

methyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate (PubChem CID 19342126) has the molecular formula C18H16N4O7 and a molecular weight of 400.35 g/mol. Its IUPAC name is methyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
PubChem CID19342126
Molecular FormulaC18H16N4O7
Molecular Weight400.35 g/mol
Exact Mass400.10
IUPAC Namemethyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3)o2)cnn1C
InChIInChI=1S/C18H16N4O7/c1-21-16(18(24)27-2)14(9-19-21)20-17(23)15-8-7-13(29-15)10-28-12-5-3-11(4-6-12)22(25)26/h3-9H,10H2,1-2H3,(H,20,23)
InChIKeyPOZLBCMSXQSILC-UHFFFAOYSA-N
XLogP2.54
TPSA138.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.54
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-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
CID 19342224
methyl 4-[[5-[[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19338688
methyl 1-methyl-4-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
CID 19342140
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19571719
N-(2-hydroxy-5-nitrophenyl)-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19451270
methyl 4-[[4-[(4-fluorophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate
CID 19342220
methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate
CID 19448964
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)furan-2-carboxamide
CID 19461860
methyl 4-[[5-[[5-(dimethylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19584630
5-[(4-iodophenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
CID 19417299
N-[3-(4-methylpyrazol-1-yl)propyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19328019
N-(2-hydroxy-4-nitrophenyl)-5-[(4-iodophenoxy)methyl]furan-2-carboxamide
CID 19446067

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate (CID 19342126) is methyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3)o2)cnn1C.
What is the InChIKey of methyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate?
The InChIKey is POZLBCMSXQSILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O7/c1-21-16(18(24)27-2)14(9-19-21)20-17(23)15-8-7-13(29-15)10-28-12-5-3-11(4-6-12)22(25)26/h3-9H,10H2,1-2H3,(H,20,23).
What are the key properties of methyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate?
methyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate has a molecular weight of 400.35 g/mol, XLogP of 2.54, 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-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate is sourced from PubChem (CID 19342126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).