4-chloro-2-[(E)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol

C16H10ClF2N3O2 — CID 135908109

IUPAC4-chloro-2-[(E)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol
SMILESO/N=C(\c1cnn(-c2ccc(F)c(F)c2)c1)c1cc(Cl)ccc1O
InChIInChI=1S/C16H10ClF2N3O2/c17-10-1-4-15(23)12(5-10)16(21-24)9-7-20-22(8-9)11-2-3-13(18)14(19)6-11/h1-8,23-24H/b21-16+
InChIKeyXXCNLUMRTJBKEM-LTGZKZEYSA-N
MW349.72 g/mol
LogP3.74
Rot. Bonds3

About 4-chloro-2-[(E)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol

4-chloro-2-[(E)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol (PubChem CID 135908109) has the molecular formula C16H10ClF2N3O2 and a molecular weight of 349.72 g/mol. Its IUPAC name is 4-chloro-2-[(E)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(E)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol
PubChem CID135908109
Molecular FormulaC16H10ClF2N3O2
Molecular Weight349.72 g/mol
Exact Mass349.04
IUPAC Name4-chloro-2-[(E)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol
SMILESO/N=C(\c1cnn(-c2ccc(F)c(F)c2)c1)c1cc(Cl)ccc1O
InChIInChI=1S/C16H10ClF2N3O2/c17-10-1-4-15(23)12(5-10)16(21-24)9-7-20-22(8-9)11-2-3-13(18)14(19)6-11/h1-8,23-24H/b21-16+
InChIKeyXXCNLUMRTJBKEM-LTGZKZEYSA-N
XLogP3.74
TPSA70.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.72
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 4-chloro-2-[(E)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol?
The IUPAC name of 4-chloro-2-[(E)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol (CID 135908109) is 4-chloro-2-[(E)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol.
What is the SMILES notation for 4-chloro-2-[(E)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol?
The canonical SMILES for 4-chloro-2-[(E)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol is O/N=C(\c1cnn(-c2ccc(F)c(F)c2)c1)c1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[(E)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol?
The InChIKey is XXCNLUMRTJBKEM-LTGZKZEYSA-N. The full InChI is InChI=1S/C16H10ClF2N3O2/c17-10-1-4-15(23)12(5-10)16(21-24)9-7-20-22(8-9)11-2-3-13(18)14(19)6-11/h1-8,23-24H/b21-16+.
What are the key properties of 4-chloro-2-[(E)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol?
4-chloro-2-[(E)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol has a molecular weight of 349.72 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol is sourced from PubChem (CID 135908109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).