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

C17H16ClN5O2 — CID 1225373

IUPAC5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-4-ylmethylideneamino)furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)NN=Cc3ccncc3)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)
InChIKeyIWJTULHJHPBONV-UHFFFAOYSA-N
MW357.80 g/mol
LogP2.95
Rot. Bonds5

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

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-4-ylmethylideneamino)furan-2-carboxamide (PubChem CID 1225373) 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-(pyridin-4-ylmethylideneamino)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-4-ylmethylideneamino)furan-2-carboxamide
PubChem CID1225373
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Name5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-4-ylmethylideneamino)furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)NN=Cc3ccncc3)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)
InChIKeyIWJTULHJHPBONV-UHFFFAOYSA-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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Related Compounds

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-fluorophenyl)methylideneamino]furan-2-carboxamide
CID 1009184
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-phenylfuran-2-carboxamide
CID 19448398
5-methyl-N-(pyridin-4-ylmethylideneamino)furan-2-carboxamide
CID 3699372
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,5-dimethylphenyl)furan-2-carboxamide
CID 1019574
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide
CID 19448582
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 1091794
5-bromo-N-(pyridin-4-ylmethylideneamino)furan-2-carboxamide
CID 2171671
propyl 4-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzoate
CID 3367349
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide
CID 19448346
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-methylbenzimidazol-2-yl)furan-2-carboxamide
CID 19448372
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 98334363
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]furan-2-carboxamide
CID 19448493

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-4-ylmethylideneamino)furan-2-carboxamide?
The IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-4-ylmethylideneamino)furan-2-carboxamide (CID 1225373) is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-4-ylmethylideneamino)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-4-ylmethylideneamino)furan-2-carboxamide?
The canonical SMILES for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-4-ylmethylideneamino)furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)NN=Cc3ccncc3)o2)c(C)c1Cl.
What is the InChIKey of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-4-ylmethylideneamino)furan-2-carboxamide?
The InChIKey is IWJTULHJHPBONV-UHFFFAOYSA-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).
What are the key properties of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-4-ylmethylideneamino)furan-2-carboxamide?
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(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-(pyridin-4-ylmethylideneamino)furan-2-carboxamide is sourced from PubChem (CID 1225373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).