(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]-2-fluoroethanol

C15H13Cl2FN2O2 — CID 146291506

IUPAC(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]-2-fluoroethanol
SMILESOC/C(F)=C1\COCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C15H13Cl2FN2O2/c16-11-2-1-9(13(17)3-11)5-20-15-10(4-19-20)7-22-8-12(15)14(18)6-21/h1-4,21H,5-8H2/b14-12-
InChIKeyKUTQYLYQEJNVPS-OWBHPGMISA-N
MW343.19 g/mol
LogP3.44
Rot. Bonds3

About (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]-2-fluoroethanol

(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]-2-fluoroethanol (PubChem CID 146291506) has the molecular formula C15H13Cl2FN2O2 and a molecular weight of 343.19 g/mol. Its IUPAC name is (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]-2-fluoroethanol.

Molecular Properties

Compound Name(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]-2-fluoroethanol
PubChem CID146291506
Molecular FormulaC15H13Cl2FN2O2
Molecular Weight343.19 g/mol
Exact Mass342.03
IUPAC Name(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]-2-fluoroethanol
SMILESOC/C(F)=C1\COCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C15H13Cl2FN2O2/c16-11-2-1-9(13(17)3-11)5-20-15-10(4-19-20)7-22-8-12(15)14(18)6-21/h1-4,21H,5-8H2/b14-12-
InChIKeyKUTQYLYQEJNVPS-OWBHPGMISA-N
XLogP3.44
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]-2-fluoroethanol?
The IUPAC name of (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]-2-fluoroethanol (CID 146291506) is (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]-2-fluoroethanol.
What is the SMILES notation for (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]-2-fluoroethanol?
The canonical SMILES for (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]-2-fluoroethanol is OC/C(F)=C1\COCc2cnn(Cc3ccc(Cl)cc3Cl)c21.
What is the InChIKey of (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]-2-fluoroethanol?
The InChIKey is KUTQYLYQEJNVPS-OWBHPGMISA-N. The full InChI is InChI=1S/C15H13Cl2FN2O2/c16-11-2-1-9(13(17)3-11)5-20-15-10(4-19-20)7-22-8-12(15)14(18)6-21/h1-4,21H,5-8H2/b14-12-.
What are the key properties of (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]-2-fluoroethanol?
(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]-2-fluoroethanol has a molecular weight of 343.19 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]-2-fluoroethanol is sourced from PubChem (CID 146291506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).