1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide

C17H12ClF2N3O2 — CID 66725374

IUPAC1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2O)n1
InChIInChI=1S/C17H12ClF2N3O2/c18-11-4-5-15(24)10(8-11)9-23-7-6-14(22-23)17(25)21-16-12(19)2-1-3-13(16)20/h1-8,24H,9H2,(H,21,25)
InChIKeyIEBUCEJLBQDNOB-UHFFFAOYSA-N
MW363.75 g/mol
LogP3.82
Rot. Bonds4

About 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide

1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide (PubChem CID 66725374) has the molecular formula C17H12ClF2N3O2 and a molecular weight of 363.75 g/mol. Its IUPAC name is 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
PubChem CID66725374
Molecular FormulaC17H12ClF2N3O2
Molecular Weight363.75 g/mol
Exact Mass363.06
IUPAC Name1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2O)n1
InChIInChI=1S/C17H12ClF2N3O2/c18-11-4-5-15(24)10(8-11)9-23-7-6-14(22-23)17(25)21-16-12(19)2-1-3-13(16)20/h1-8,24H,9H2,(H,21,25)
InChIKeyIEBUCEJLBQDNOB-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 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide (CID 66725374) is 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide is O=C(Nc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2O)n1.
What is the InChIKey of 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
The InChIKey is IEBUCEJLBQDNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O2/c18-11-4-5-15(24)10(8-11)9-23-7-6-14(22-23)17(25)21-16-12(19)2-1-3-13(16)20/h1-8,24H,9H2,(H,21,25).
What are the key properties of 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide 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 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 66725374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).