5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]furan-2-carboxamide

C17H16ClN5O2 — CID 6874517

IUPAC5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)N/N=C/c3ccncc3)o2)c(C)c1Cl
InChIInChI=1S/C17H16ClN5O2/c1-11-16(18)12(2)23(22-11)10-14-3-4-15(25-14)17(24)21-20-9-13-5-7-19-8-6-13/h3-9H,10H2,1-2H3,(H,21,24)/b20-9+
InChIKeyIWJTULHJHPBONV-AWQFTUOYSA-N
MW357.80 g/mol
LogP2.95
Rot. Bonds5

About 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]furan-2-carboxamide

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]furan-2-carboxamide (PubChem CID 6874517) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]furan-2-carboxamide
PubChem CID6874517
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Name5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)N/N=C/c3ccncc3)o2)c(C)c1Cl
InChIInChI=1S/C17H16ClN5O2/c1-11-16(18)12(2)23(22-11)10-14-3-4-15(25-14)17(24)21-20-9-13-5-7-19-8-6-13/h3-9H,10H2,1-2H3,(H,21,24)/b20-9+
InChIKeyIWJTULHJHPBONV-AWQFTUOYSA-N
XLogP2.95
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]furan-2-carboxamide (CID 6874517) is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)N/N=C/c3ccncc3)o2)c(C)c1Cl.
What is the InChIKey of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]furan-2-carboxamide?
The InChIKey is IWJTULHJHPBONV-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2/c1-11-16(18)12(2)23(22-11)10-14-3-4-15(25-14)17(24)21-20-9-13-5-7-19-8-6-13/h3-9H,10H2,1-2H3,(H,21,24)/b20-9+.
What are the key properties of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]furan-2-carboxamide?
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]furan-2-carboxamide has a molecular weight of 357.80 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]furan-2-carboxamide is sourced from PubChem (CID 6874517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).