N-[1-[(2-chloro-6-hydroxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide

C17H12ClF2N3O2 — CID 59547909

IUPACN-[1-[(2-chloro-6-hydroxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide
SMILESO=C(Nc1ccn(Cc2c(O)cccc2Cl)n1)c1c(F)cccc1F
InChIInChI=1S/C17H12ClF2N3O2/c18-11-3-1-6-14(24)10(11)9-23-8-7-15(22-23)21-17(25)16-12(19)4-2-5-13(16)20/h1-8,24H,9H2,(H,21,22,25)
InChIKeyIZTYUOJTEZIKPU-UHFFFAOYSA-N
MW363.75 g/mol
LogP3.82
Rot. Bonds4

About N-[1-[(2-chloro-6-hydroxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide

N-[1-[(2-chloro-6-hydroxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide (PubChem CID 59547909) has the molecular formula C17H12ClF2N3O2 and a molecular weight of 363.75 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-hydroxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-hydroxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide
PubChem CID59547909
Molecular FormulaC17H12ClF2N3O2
Molecular Weight363.75 g/mol
Exact Mass363.06
IUPAC NameN-[1-[(2-chloro-6-hydroxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide
SMILESO=C(Nc1ccn(Cc2c(O)cccc2Cl)n1)c1c(F)cccc1F
InChIInChI=1S/C17H12ClF2N3O2/c18-11-3-1-6-14(24)10(11)9-23-8-7-15(22-23)21-17(25)16-12(19)4-2-5-13(16)20/h1-8,24H,9H2,(H,21,22,25)
InChIKeyIZTYUOJTEZIKPU-UHFFFAOYSA-N
XLogP3.82
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 53.82
H-Bond Donors ≤ 52
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 N-[1-[(2-chloro-6-hydroxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[(2-chloro-6-hydroxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide (CID 59547909) is N-[1-[(2-chloro-6-hydroxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[(2-chloro-6-hydroxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[(2-chloro-6-hydroxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide is O=C(Nc1ccn(Cc2c(O)cccc2Cl)n1)c1c(F)cccc1F.
What is the InChIKey of N-[1-[(2-chloro-6-hydroxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide?
The InChIKey is IZTYUOJTEZIKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O2/c18-11-3-1-6-14(24)10(11)9-23-8-7-15(22-23)21-17(25)16-12(19)4-2-5-13(16)20/h1-8,24H,9H2,(H,21,22,25).
What are the key properties of N-[1-[(2-chloro-6-hydroxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide?
N-[1-[(2-chloro-6-hydroxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide has a molecular weight of 363.75 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-hydroxyphenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 59547909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).