3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C122H111F6N25O5 — CID 158841282

IUPAC3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESC#Cc1cc(C(=O)NCCCc2cn[nH]c2)ccc1-n1cccn1.CC(F)(F)c1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)c1.CC(F)(F)c1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)c1.CC(F)(F)c1cccc(C#Cc2cc(C(=O)NCCCn3ccnc3)ccc2-n2cccn2)c1.CCc1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1
InChIInChI=1S/3C26H23F2N5O.C26H25N5O.C18H17N5O/c2*1-26(27,28)23-7-2-5-19(15-23)8-9-21-16-22(10-11-24(21)33-14-4-13-32-33)25(34)29-12-3-6-20-17-30-31-18-20;1-26(27,28)23-6-2-5-20(17-23)7-8-21-18-22(9-10-24(21)33-15-4-12-31-33)25(34)30-11-3-14-32-16-13-29-19-32;1-2-20-6-8-21(9-7-20)10-11-23-17-24(12-13-25(23)31-16-4-15-30-31)26(32)27-14-3-5-22-18-28-29-19-22;1-2-15-11-16(6-7-17(15)23-10-4-9-22-23)18(24)19-8-3-5-14-12-20-21-13-14/h2*2,4-5,7,10-11,13-18H,3,6,12H2,1H3,(H,29,34)(H,30,31);2,4-6,9-10,12-13,15-19H,3,11,14H2,1H3,(H,30,34);4,6-9,12-13,15-19H,2-3,5,14H2,1H3,(H,27,32)(H,28,29);1,4,6-7,9-13H,3,5,8H2,(H,19,24)(H,20,21)
InChIKeyIYGVQCZYZYGXOY-UHFFFAOYSA-N
MW2121.39 g/mol
LogP19.20
Rot. Bonds34

About 3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 158841282) has the molecular formula C122H111F6N25O5 and a molecular weight of 2121.39 g/mol. Its IUPAC name is 3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID158841282
Molecular FormulaC122H111F6N25O5
Molecular Weight2121.39 g/mol
Exact Mass2119.91
IUPAC Name3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESC#Cc1cc(C(=O)NCCCc2cn[nH]c2)ccc1-n1cccn1.CC(F)(F)c1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)c1.CC(F)(F)c1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)c1.CC(F)(F)c1cccc(C#Cc2cc(C(=O)NCCCn3ccnc3)ccc2-n2cccn2)c1.CCc1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1
InChIInChI=1S/3C26H23F2N5O.C26H25N5O.C18H17N5O/c2*1-26(27,28)23-7-2-5-19(15-23)8-9-21-16-22(10-11-24(21)33-14-4-13-32-33)25(34)29-12-3-6-20-17-30-31-18-20;1-26(27,28)23-6-2-5-20(17-23)7-8-21-18-22(9-10-24(21)33-15-4-12-31-33)25(34)30-11-3-14-32-16-13-29-19-32;1-2-20-6-8-21(9-7-20)10-11-23-17-24(12-13-25(23)31-16-4-15-30-31)26(32)27-14-3-5-22-18-28-29-19-22;1-2-15-11-16(6-7-17(15)23-10-4-9-22-23)18(24)19-8-3-5-14-12-20-21-13-14/h2*2,4-5,7,10-11,13-18H,3,6,12H2,1H3,(H,29,34)(H,30,31);2,4-6,9-10,12-13,15-19H,3,11,14H2,1H3,(H,30,34);4,6-9,12-13,15-19H,2-3,5,14H2,1H3,(H,27,32)(H,28,29);1,4,6-7,9-13H,3,5,8H2,(H,19,24)(H,20,21)
InChIKeyIYGVQCZYZYGXOY-UHFFFAOYSA-N
XLogP19.20
TPSA367.14 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002121.39
LogP ≤ 519.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide with MolForge

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Related Compounds

N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide
CID 118203065
3-[2-(4-fluorophenyl)ethynyl]-4-imidazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203092
N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide
CID 118203178
3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203240
3-[2-[2-fluoro-3-[2-[2-[2-(3-fluorophenyl)ethynyl]-4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 123797207
3-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide
CID 124099019
3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide
CID 124099039
2-fluoro-N-[5-[5-[4-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-1,2-dimethylimidazol-4-yl]phenyl]pyrimidin-2-yl]-2-(4-fluorophenyl)pyrazol-3-yl]-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 137091868
N-[4-[3-[2-(methylamino)-2-oxoethyl]-2H-indazol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 140247380
N-[5-[6-fluoro-7-[2-fluoro-5-[2-[6-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 145034805
2-methyl-N-(4-methylphenyl)-5-[3-(1H-pyrazol-5-yl)imidazo[1,5-a]pyridin-8-yl]benzamide;bis(N-(4-methylphenyl)-5-(3-pyridin-2-ylimidazo[1,5-a]pyridin-8-yl)-2-(trifluoromethyl)benzamide);N-(4-methylphenyl)-5-(3-pyrimidin-4-ylimidazo[1,5-a]pyridin-8-yl)-2-(trifluoromethyl)benzamide
CID 157377466
3-[2-(3-hydroxyphenyl)ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;3-[2-(2-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(4H-pyrazol-4-yl)propyl]benzamide;3-[2-(3-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzamide)
CID 157674832

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 158841282) is 3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is C#Cc1cc(C(=O)NCCCc2cn[nH]c2)ccc1-n1cccn1.CC(F)(F)c1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)c1.CC(F)(F)c1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)c1.CC(F)(F)c1cccc(C#Cc2cc(C(=O)NCCCn3ccnc3)ccc2-n2cccn2)c1.CCc1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1.
What is the InChIKey of 3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is IYGVQCZYZYGXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H23F2N5O.C26H25N5O.C18H17N5O/c2*1-26(27,28)23-7-2-5-19(15-23)8-9-21-16-22(10-11-24(21)33-14-4-13-32-33)25(34)29-12-3-6-20-17-30-31-18-20;1-26(27,28)23-6-2-5-20(17-23)7-8-21-18-22(9-10-24(21)33-15-4-12-31-33)25(34)30-11-3-14-32-16-13-29-19-32;1-2-20-6-8-21(9-7-20)10-11-23-17-24(12-13-25(23)31-16-4-15-30-31)26(32)27-14-3-5-22-18-28-29-19-22;1-2-15-11-16(6-7-17(15)23-10-4-9-22-23)18(24)19-8-3-5-14-12-20-21-13-14/h2*2,4-5,7,10-11,13-18H,3,6,12H2,1H3,(H,29,34)(H,30,31);2,4-6,9-10,12-13,15-19H,3,11,14H2,1H3,(H,30,34);4,6-9,12-13,15-19H,2-3,5,14H2,1H3,(H,27,32)(H,28,29);1,4,6-7,9-13H,3,5,8H2,(H,19,24)(H,20,21).
What are the key properties of 3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 2121.39 g/mol, XLogP of 19.20, 34 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;bis(3-[2-[3-(1,1-difluoroethyl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide);3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 158841282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).