N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,4-difluorobenzamide

C20H18ClF2N3O — CID 24720485

IUPACN-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,4-difluorobenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C20H18ClF2N3O/c1-20(2,3)17-11-18(26(25-17)16-7-5-4-6-13(16)21)24-19(27)12-8-9-14(22)15(23)10-12/h4-11H,1-3H3,(H,24,27)
InChIKeyKZRLZNOVJHJOLM-UHFFFAOYSA-N
MW389.83 g/mol
LogP5.35
Rot. Bonds3

About N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,4-difluorobenzamide

N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,4-difluorobenzamide (PubChem CID 24720485) has the molecular formula C20H18ClF2N3O and a molecular weight of 389.83 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,4-difluorobenzamide
PubChem CID24720485
Molecular FormulaC20H18ClF2N3O
Molecular Weight389.83 g/mol
Exact Mass389.11
IUPAC NameN-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,4-difluorobenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C20H18ClF2N3O/c1-20(2,3)17-11-18(26(25-17)16-7-5-4-6-13(16)21)24-19(27)12-8-9-14(22)15(23)10-12/h4-11H,1-3H3,(H,24,27)
InChIKeyKZRLZNOVJHJOLM-UHFFFAOYSA-N
XLogP5.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.83
LogP ≤ 55.35
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-(2-chlorophenyl)pyrazol-5-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,4-difluorobenzamide (CID 24720485) is N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,4-difluorobenzamide is CC(C)(C)c1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2ccccc2Cl)n1.
What is the InChIKey of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,4-difluorobenzamide?
The InChIKey is KZRLZNOVJHJOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O/c1-20(2,3)17-11-18(26(25-17)16-7-5-4-6-13(16)21)24-19(27)12-8-9-14(22)15(23)10-12/h4-11H,1-3H3,(H,24,27).
What are the key properties of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,4-difluorobenzamide?
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3,4-difluorobenzamide has a molecular weight of 389.83 g/mol, XLogP of 5.35, 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-(2-chlorophenyl)pyrazol-5-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 24720485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).