2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide

C21H15ClF5N5O — CID 130356970

IUPAC2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
SMILESC#Cc1c(C(F)(F)C(F)(F)F)nn(C)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1
InChIInChI=1S/C21H15ClF5N5O/c1-3-14-17(20(23,24)21(25,26)27)30-31(2)19(14)32-10-12(9-28-32)11-4-7-16(22)15(8-11)18(33)29-13-5-6-13/h1,4,7-10,13H,5-6H2,2H3,(H,29,33)
InChIKeyGKXUIWXRDJHLJB-UHFFFAOYSA-N
MW483.83 g/mol
LogP4.45
Rot. Bonds5

About 2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide

2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (PubChem CID 130356970) has the molecular formula C21H15ClF5N5O and a molecular weight of 483.83 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
PubChem CID130356970
Molecular FormulaC21H15ClF5N5O
Molecular Weight483.83 g/mol
Exact Mass483.09
IUPAC Name2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
SMILESC#Cc1c(C(F)(F)C(F)(F)F)nn(C)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1
InChIInChI=1S/C21H15ClF5N5O/c1-3-14-17(20(23,24)21(25,26)27)30-31(2)19(14)32-10-12(9-28-32)11-4-7-16(22)15(8-11)18(33)29-13-5-6-13/h1,4,7-10,13H,5-6H2,2H3,(H,29,33)
InChIKeyGKXUIWXRDJHLJB-UHFFFAOYSA-N
XLogP4.45
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.83
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-cyclopropyl-5-[1-[4-ethenyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 130356967
2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 130357088
5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
CID 129283651
2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 129305995
2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 129283611
5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
CID 129283668
2-chloro-N-cyclopropyl-5-[1-[3-[1,1,2,3,3,3-hexafluoro-2-(fluoromethyl)propoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 137419523
2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-4-fluorobenzamide
CID 130357087
5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
CID 129283673
2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 146927096
2-chloro-N-cyclopropyl-5-[1-[2-methyl-4-(1,2,2,2-tetrafluoroethyl)-6-(trifluoromethyl)phenyl]pyrazol-4-yl]benzamide
CID 123354037
[1-[5-[4-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,4,4-tetrafluorobutan-2-yl] thiohypofluorite
CID 129306002

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide (CID 130356970) is 2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is C#Cc1c(C(F)(F)C(F)(F)F)nn(C)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1.
What is the InChIKey of 2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
The InChIKey is GKXUIWXRDJHLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF5N5O/c1-3-14-17(20(23,24)21(25,26)27)30-31(2)19(14)32-10-12(9-28-32)11-4-7-16(22)15(8-11)18(33)29-13-5-6-13/h1,4,7-10,13H,5-6H2,2H3,(H,29,33).
What are the key properties of 2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide?
2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide has a molecular weight of 483.83 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 130356970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).