1-[1-[(5-chloro-2-hydroxyphenyl)methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone

C18H13ClF2N2O2 — CID 58083573

IUPAC1-[1-[(5-chloro-2-hydroxyphenyl)methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2O)n1
InChIInChI=1S/C18H13ClF2N2O2/c19-12-4-5-17(24)11(8-12)10-23-7-6-16(22-23)18(25)9-13-14(20)2-1-3-15(13)21/h1-8,24H,9-10H2
InChIKeyJQVHOTQRIHLUJT-UHFFFAOYSA-N
MW362.76 g/mol
LogP3.99
Rot. Bonds5

About 1-[1-[(5-chloro-2-hydroxyphenyl)methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone

1-[1-[(5-chloro-2-hydroxyphenyl)methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone (PubChem CID 58083573) has the molecular formula C18H13ClF2N2O2 and a molecular weight of 362.76 g/mol. Its IUPAC name is 1-[1-[(5-chloro-2-hydroxyphenyl)methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[1-[(5-chloro-2-hydroxyphenyl)methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone
PubChem CID58083573
Molecular FormulaC18H13ClF2N2O2
Molecular Weight362.76 g/mol
Exact Mass362.06
IUPAC Name1-[1-[(5-chloro-2-hydroxyphenyl)methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2O)n1
InChIInChI=1S/C18H13ClF2N2O2/c19-12-4-5-17(24)11(8-12)10-23-7-6-16(22-23)18(25)9-13-14(20)2-1-3-15(13)21/h1-8,24H,9-10H2
InChIKeyJQVHOTQRIHLUJT-UHFFFAOYSA-N
XLogP3.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.76
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-chloro-2-hydroxyphenyl)methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone?
The IUPAC name of 1-[1-[(5-chloro-2-hydroxyphenyl)methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone (CID 58083573) is 1-[1-[(5-chloro-2-hydroxyphenyl)methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 1-[1-[(5-chloro-2-hydroxyphenyl)methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 1-[1-[(5-chloro-2-hydroxyphenyl)methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone is O=C(Cc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2O)n1.
What is the InChIKey of 1-[1-[(5-chloro-2-hydroxyphenyl)methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone?
The InChIKey is JQVHOTQRIHLUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O2/c19-12-4-5-17(24)11(8-12)10-23-7-6-16(22-23)18(25)9-13-14(20)2-1-3-15(13)21/h1-8,24H,9-10H2.
What are the key properties of 1-[1-[(5-chloro-2-hydroxyphenyl)methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone?
1-[1-[(5-chloro-2-hydroxyphenyl)methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone has a molecular weight of 362.76 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-chloro-2-hydroxyphenyl)methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 58083573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).