N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide

C21H18Cl2N4O — CID 24720499

IUPACN-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cccc(C#N)c2)n(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C21H18Cl2N4O/c1-21(2,3)18-11-19(25-20(28)14-6-4-5-13(9-14)12-24)27(26-18)17-10-15(22)7-8-16(17)23/h4-11H,1-3H3,(H,25,28)
InChIKeySDLYXXGCOAGAJM-UHFFFAOYSA-N
MW413.31 g/mol
LogP5.60
Rot. Bonds3

About N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide

N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide (PubChem CID 24720499) has the molecular formula C21H18Cl2N4O and a molecular weight of 413.31 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide
PubChem CID24720499
Molecular FormulaC21H18Cl2N4O
Molecular Weight413.31 g/mol
Exact Mass412.09
IUPAC NameN-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cccc(C#N)c2)n(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C21H18Cl2N4O/c1-21(2,3)18-11-19(25-20(28)14-6-4-5-13(9-14)12-24)27(26-18)17-10-15(22)7-8-16(17)23/h4-11H,1-3H3,(H,25,28)
InChIKeySDLYXXGCOAGAJM-UHFFFAOYSA-N
XLogP5.60
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide
CID 42730580
N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]propanamide
CID 46087757
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide
CID 42730542
N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide
CID 136636916
N-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide
CID 56530671
N-(4-chlorophenyl)-3-cyanobenzamide
CID 1475891
N-(5-chloro-2-methylphenyl)-3-cyanobenzamide
CID 7719573
2,5-dichloro-N'-(3-cyanobenzoyl)benzohydrazide
CID 7910683
3-cyano-N-(2,6-dichlorophenyl)benzamide
CID 43386585
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide
CID 1062134
N-(4-chloro-2-pyridinyl)-3-cyanobenzamide
CID 108797461
N-(2-chloro-4-methylphenyl)-3-cyanobenzamide
CID 7760531

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide?
The IUPAC name of N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide (CID 24720499) is N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide?
The canonical SMILES for N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide is CC(C)(C)c1cc(NC(=O)c2cccc(C#N)c2)n(-c2cc(Cl)ccc2Cl)n1.
What is the InChIKey of N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide?
The InChIKey is SDLYXXGCOAGAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O/c1-21(2,3)18-11-19(25-20(28)14-6-4-5-13(9-14)12-24)27(26-18)17-10-15(22)7-8-16(17)23/h4-11H,1-3H3,(H,25,28).
What are the key properties of N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide?
N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide has a molecular weight of 413.31 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide is sourced from PubChem (CID 24720499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).