N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide

C17H13ClN4O4 — CID 6873340

IUPACN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
SMILESO=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1ccc(Cn2cccn2)o1
InChIInChI=1S/C17H13ClN4O4/c18-13-7-16-15(24-10-25-16)6-11(13)8-19-21-17(23)14-3-2-12(26-14)9-22-5-1-4-20-22/h1-8H,9-10H2,(H,21,23)/b19-8+
InChIKeyZHJRMDPWKORTGE-UFWORHAWSA-N
MW372.77 g/mol
LogP2.67
Rot. Bonds5

About N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide

N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide (PubChem CID 6873340) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
PubChem CID6873340
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC NameN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
SMILESO=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1ccc(Cn2cccn2)o1
InChIInChI=1S/C17H13ClN4O4/c18-13-7-16-15(24-10-25-16)6-11(13)8-19-21-17(23)14-3-2-12(26-14)9-22-5-1-4-20-22/h1-8H,9-10H2,(H,21,23)/b19-8+
InChIKeyZHJRMDPWKORTGE-UFWORHAWSA-N
XLogP2.67
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(2-methylphenyl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 6873458
N-[(E)-(5-chlorothiophen-2-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 7237997
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide
CID 833743
3,4-dichloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 1001986
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
N-[(2-chlorophenyl)methyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 39854547
N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 5425784
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19285356
5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide
CID 1028131
(2,4,6-trichlorophenyl) 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55753128
4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 1028419

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide (CID 6873340) is N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide is O=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1ccc(Cn2cccn2)o1.
What is the InChIKey of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
The InChIKey is ZHJRMDPWKORTGE-UFWORHAWSA-N. The full InChI is InChI=1S/C17H13ClN4O4/c18-13-7-16-15(24-10-25-16)6-11(13)8-19-21-17(23)14-3-2-12(26-14)9-22-5-1-4-20-22/h1-8H,9-10H2,(H,21,23)/b19-8+.
What are the key properties of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide has a molecular weight of 372.77 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 6873340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).