N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-chloro-6-fluorobenzamide

C20H19ClFN3O — CID 2473828

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-chloro-6-fluorobenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2c(F)cccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C20H19ClFN3O/c1-20(2,3)16-12-17(25(24-16)13-8-5-4-6-9-13)23-19(26)18-14(21)10-7-11-15(18)22/h4-12H,1-3H3,(H,23,26)
InChIKeyVNUGJVFCSHGVGK-UHFFFAOYSA-N
MW371.84 g/mol
LogP5.21
Rot. Bonds3

About N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-chloro-6-fluorobenzamide

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-chloro-6-fluorobenzamide (PubChem CID 2473828) has the molecular formula C20H19ClFN3O and a molecular weight of 371.84 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-chloro-6-fluorobenzamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-chloro-6-fluorobenzamide
PubChem CID2473828
Molecular FormulaC20H19ClFN3O
Molecular Weight371.84 g/mol
Exact Mass371.12
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-chloro-6-fluorobenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2c(F)cccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C20H19ClFN3O/c1-20(2,3)16-12-17(25(24-16)13-8-5-4-6-9-13)23-19(26)18-14(21)10-7-11-15(18)22/h4-12H,1-3H3,(H,23,26)
InChIKeyVNUGJVFCSHGVGK-UHFFFAOYSA-N
XLogP5.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.84
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-chloro-6-fluorobenzamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-chloro-6-fluorobenzamide (CID 2473828) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-chloro-6-fluorobenzamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-chloro-6-fluorobenzamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-chloro-6-fluorobenzamide is CC(C)(C)c1cc(NC(=O)c2c(F)cccc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-chloro-6-fluorobenzamide?
The InChIKey is VNUGJVFCSHGVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O/c1-20(2,3)16-12-17(25(24-16)13-8-5-4-6-9-13)23-19(26)18-14(21)10-7-11-15(18)22/h4-12H,1-3H3,(H,23,26).
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-chloro-6-fluorobenzamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-chloro-6-fluorobenzamide has a molecular weight of 371.84 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-chloro-6-fluorobenzamide is sourced from PubChem (CID 2473828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).