N-[(2E)-2-[3-[(2,4-dichlorophenyl)methyl]-1,7-dihydropyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]formamide

C16H14Cl2FN3O2 — CID 146293766

IUPACN-[(2E)-2-[3-[(2,4-dichlorophenyl)methyl]-1,7-dihydropyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]formamide
SMILESO=CNC/C(F)=C1\COCc2[nH]nc(Cc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C16H14Cl2FN3O2/c17-10-2-1-9(12(18)4-10)3-14-16-11(13(19)5-20-8-23)6-24-7-15(16)22-21-14/h1-2,4,8H,3,5-7H2,(H,20,23)(H,21,22)/b13-11-
InChIKeyITNHSXKSVBALPZ-QBFSEMIESA-N
MW370.21 g/mol
LogP3.26
Rot. Bonds5

About N-[(2E)-2-[3-[(2,4-dichlorophenyl)methyl]-1,7-dihydropyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]formamide

N-[(2E)-2-[3-[(2,4-dichlorophenyl)methyl]-1,7-dihydropyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]formamide (PubChem CID 146293766) has the molecular formula C16H14Cl2FN3O2 and a molecular weight of 370.21 g/mol. Its IUPAC name is N-[(2E)-2-[3-[(2,4-dichlorophenyl)methyl]-1,7-dihydropyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]formamide.

Molecular Properties

Compound NameN-[(2E)-2-[3-[(2,4-dichlorophenyl)methyl]-1,7-dihydropyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]formamide
PubChem CID146293766
Molecular FormulaC16H14Cl2FN3O2
Molecular Weight370.21 g/mol
Exact Mass369.04
IUPAC NameN-[(2E)-2-[3-[(2,4-dichlorophenyl)methyl]-1,7-dihydropyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]formamide
SMILESO=CNC/C(F)=C1\COCc2[nH]nc(Cc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C16H14Cl2FN3O2/c17-10-2-1-9(12(18)4-10)3-14-16-11(13(19)5-20-8-23)6-24-7-15(16)22-21-14/h1-2,4,8H,3,5-7H2,(H,20,23)(H,21,22)/b13-11-
InChIKeyITNHSXKSVBALPZ-QBFSEMIESA-N
XLogP3.26
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
CID 146291676
(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethanol
CID 146291534
1-[(2Z)-2-[3-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
CID 146293743
N-[(4-chloro-2-fluorophenyl)methyl]formamide
CID 88924911
2-[2-(2,4-dichlorophenyl)ethylamino]-N-(4-fluorophenyl)acetamide
CID 109006915
N-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine
CID 18778242
2-(2,4-dichlorophenyl)acetaldehyde
CID 15948879
3-(2,4-dichlorophenyl)propanal;ethane
CID 143735610
ethyl 2-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818
3-[(2,4-dichlorophenyl)methyl]oxetan-3-ol
CID 164649438
N-[(2,4-dichlorophenyl)methoxy]formamide
CID 19046665
2-(2,4-dichlorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)acetamide
CID 47423250

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-[3-[(2,4-dichlorophenyl)methyl]-1,7-dihydropyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]formamide?
The IUPAC name of N-[(2E)-2-[3-[(2,4-dichlorophenyl)methyl]-1,7-dihydropyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]formamide (CID 146293766) is N-[(2E)-2-[3-[(2,4-dichlorophenyl)methyl]-1,7-dihydropyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]formamide.
What is the SMILES notation for N-[(2E)-2-[3-[(2,4-dichlorophenyl)methyl]-1,7-dihydropyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]formamide?
The canonical SMILES for N-[(2E)-2-[3-[(2,4-dichlorophenyl)methyl]-1,7-dihydropyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]formamide is O=CNC/C(F)=C1\COCc2[nH]nc(Cc3ccc(Cl)cc3Cl)c21.
What is the InChIKey of N-[(2E)-2-[3-[(2,4-dichlorophenyl)methyl]-1,7-dihydropyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]formamide?
The InChIKey is ITNHSXKSVBALPZ-QBFSEMIESA-N. The full InChI is InChI=1S/C16H14Cl2FN3O2/c17-10-2-1-9(12(18)4-10)3-14-16-11(13(19)5-20-8-23)6-24-7-15(16)22-21-14/h1-2,4,8H,3,5-7H2,(H,20,23)(H,21,22)/b13-11-.
What are the key properties of N-[(2E)-2-[3-[(2,4-dichlorophenyl)methyl]-1,7-dihydropyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]formamide?
N-[(2E)-2-[3-[(2,4-dichlorophenyl)methyl]-1,7-dihydropyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]formamide has a molecular weight of 370.21 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-[3-[(2,4-dichlorophenyl)methyl]-1,7-dihydropyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]formamide is sourced from PubChem (CID 146293766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).