1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone

C21H17F3N4O2 — CID 159754519

IUPAC1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone
SMILESCc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4cccc(OC(F)(F)F)c4)cc3c2)c1C
InChIInChI=1S/C21H17F3N4O2/c1-11-12(2)27-28-19(11)18(29)7-13-6-15-9-17(26-20(15)25-10-13)14-4-3-5-16(8-14)30-21(22,23)24/h3-6,8-10H,7H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyNEBUDFDKISBOIX-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.89
Rot. Bonds5

About 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone

1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone (PubChem CID 159754519) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone
PubChem CID159754519
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone
SMILESCc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4cccc(OC(F)(F)F)c4)cc3c2)c1C
InChIInChI=1S/C21H17F3N4O2/c1-11-12(2)27-28-19(11)18(29)7-13-6-15-9-17(26-20(15)25-10-13)14-4-3-5-16(8-14)30-21(22,23)24/h3-6,8-10H,7H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyNEBUDFDKISBOIX-UHFFFAOYSA-N
XLogP4.89
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone (CID 159754519) is 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone is Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4cccc(OC(F)(F)F)c4)cc3c2)c1C.
What is the InChIKey of 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone?
The InChIKey is NEBUDFDKISBOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-11-12(2)27-28-19(11)18(29)7-13-6-15-9-17(26-20(15)25-10-13)14-4-3-5-16(8-14)30-21(22,23)24/h3-6,8-10H,7H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone?
1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone has a molecular weight of 414.39 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 159754519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).