N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C19H17N5O4 — CID 6874667

IUPACN-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCC(/C=N/NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)=C\c1ccccc1
InChIInChI=1S/C19H17N5O4/c1-14(9-15-5-3-2-4-6-15)10-20-22-19(25)18-8-7-17(28-18)13-23-12-16(11-21-23)24(26)27/h2-12H,13H2,1H3,(H,22,25)/b14-9+,20-10+
InChIKeyNQKSPFNWHLYJGC-GYGISDOKSA-N
MW379.38 g/mol
LogP3.25
Rot. Bonds7

About N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 6874667) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID6874667
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC NameN-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCC(/C=N/NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)=C\c1ccccc1
InChIInChI=1S/C19H17N5O4/c1-14(9-15-5-3-2-4-6-15)10-20-22-19(25)18-8-7-17(28-18)13-23-12-16(11-21-23)24(26)27/h2-12H,13H2,1H3,(H,22,25)/b14-9+,20-10+
InChIKeyNQKSPFNWHLYJGC-GYGISDOKSA-N
XLogP3.25
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 6874667) is N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is CC(/C=N/NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)=C\c1ccccc1.
What is the InChIKey of N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is NQKSPFNWHLYJGC-GYGISDOKSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-14(9-15-5-3-2-4-6-15)10-20-22-19(25)18-8-7-17(28-18)13-23-12-16(11-21-23)24(26)27/h2-12H,13H2,1H3,(H,22,25)/b14-9+,20-10+.
What are the key properties of N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 379.38 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 6874667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).