methyl 4-methyl-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate

C18H16N4O6 — CID 1225366

IUPACmethyl 4-methyl-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1
InChIInChI=1S/C18H16N4O6/c1-11-3-4-12(18(24)27-2)7-15(11)20-17(23)16-6-5-14(28-16)10-21-9-13(8-19-21)22(25)26/h3-9H,10H2,1-2H3,(H,20,23)
InChIKeyDASXVPNFGQJQOQ-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.78
Rot. Bonds6

About methyl 4-methyl-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate

methyl 4-methyl-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate (PubChem CID 1225366) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is methyl 4-methyl-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate
PubChem CID1225366
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Namemethyl 4-methyl-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1
InChIInChI=1S/C18H16N4O6/c1-11-3-4-12(18(24)27-2)7-15(11)20-17(23)16-6-5-14(28-16)10-21-9-13(8-19-21)22(25)26/h3-9H,10H2,1-2H3,(H,20,23)
InChIKeyDASXVPNFGQJQOQ-UHFFFAOYSA-N
XLogP2.78
TPSA129.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.78
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-(3-fluorophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 5002435
methyl 2-({5-[(4-chloro-1H-pyrazol-1-yl)methyl]-2-furoyl}amino)benzoate
CID 3153926
5-[(4-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 4319123
5-({4-nitro-1H-pyrazol-1-yl}methyl)-N'-(4-propoxybenzylidene)-2-furohydrazide
CID 6873375
N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 6874448
N'-(2,5-dimethoxybenzylidene)-5-({4-nitro-1H-pyrazol-1-yl}methyl)-2-furohydrazide
CID 6874503
N-(3-{N-[5-({4-nitro-1H-pyrazol-1-yl}methyl)-2-furoyl]ethanehydrazonoyl}phenyl)-2-methylpropanamide
CID 9617740
5-({4-nitro-1H-pyrazol-1-yl}methyl)-N'-(2-methyl-3-phenyl-2-propenylidene)-2-furohydrazide
CID 6874667
dimethyl 5-({5-[(4-chloro-1H-pyrazol-1-yl)methyl]-2-furoyl}amino)isophthalate
CID 653325
N-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 832012
5-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-furancarboxamide
CID 1017819
5-({4-nitro-1H-pyrazol-1-yl}methyl)-N-(2-methylphenyl)-2-furamide
CID 1225356

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate (CID 1225366) is methyl 4-methyl-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1.
What is the InChIKey of methyl 4-methyl-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate?
The InChIKey is DASXVPNFGQJQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6/c1-11-3-4-12(18(24)27-2)7-15(11)20-17(23)16-6-5-14(28-16)10-21-9-13(8-19-21)22(25)26/h3-9H,10H2,1-2H3,(H,20,23).
What are the key properties of methyl 4-methyl-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate?
methyl 4-methyl-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate has a molecular weight of 384.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate is sourced from PubChem (CID 1225366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).