ethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate

C22H18F3N5O3 — CID 39015014

IUPACethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)Cn3c(C(F)(F)F)nc4ccccc43)c2)n1
InChIInChI=1S/C22H18F3N5O3/c1-2-33-20(32)17-10-11-30(28-17)15-7-5-6-14(12-15)26-19(31)13-29-18-9-4-3-8-16(18)27-21(29)22(23,24)25/h3-12H,2,13H2,1H3,(H,26,31)
InChIKeyXNBLHZNETPEDIM-UHFFFAOYSA-N
MW457.41 g/mol
LogP4.06
Rot. Bonds6

About ethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 39015014) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is ethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate
PubChem CID39015014
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC Nameethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)Cn3c(C(F)(F)F)nc4ccccc43)c2)n1
InChIInChI=1S/C22H18F3N5O3/c1-2-33-20(32)17-10-11-30(28-17)15-7-5-6-14(12-15)26-19(31)13-29-18-9-4-3-8-16(18)27-21(29)22(23,24)25/h3-12H,2,13H2,1H3,(H,26,31)
InChIKeyXNBLHZNETPEDIM-UHFFFAOYSA-N
XLogP4.06
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate (CID 39015014) is ethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)Cn3c(C(F)(F)F)nc4ccccc43)c2)n1.
What is the InChIKey of ethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is XNBLHZNETPEDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-2-33-20(32)17-10-11-30(28-17)15-7-5-6-14(12-15)26-19(31)13-29-18-9-4-3-8-16(18)27-21(29)22(23,24)25/h3-12H,2,13H2,1H3,(H,26,31).
What are the key properties of ethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 457.41 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 39015014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).