(1R)-1-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[5,4-c]pyridin-3-yl]ethane-1,2-diol

C21H16F3N3O3 — CID 54767678

IUPAC(1R)-1-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[5,4-c]pyridin-3-yl]ethane-1,2-diol
SMILESOC[C@H](O)c1nn(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2cnccc12
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)13-1-5-15(6-2-13)30-16-7-3-14(4-8-16)27-18-11-25-10-9-17(18)20(26-27)19(29)12-28/h1-11,19,28-29H,12H2/t19-/m0/s1
InChIKeyXQUIYWKZHZDLGB-IBGZPJMESA-N
MW415.37 g/mol
LogP4.26
Rot. Bonds5

About (1R)-1-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[5,4-c]pyridin-3-yl]ethane-1,2-diol

(1R)-1-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[5,4-c]pyridin-3-yl]ethane-1,2-diol (PubChem CID 54767678) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is (1R)-1-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[5,4-c]pyridin-3-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[5,4-c]pyridin-3-yl]ethane-1,2-diol
PubChem CID54767678
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name(1R)-1-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[5,4-c]pyridin-3-yl]ethane-1,2-diol
SMILESOC[C@H](O)c1nn(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2cnccc12
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)13-1-5-15(6-2-13)30-16-7-3-14(4-8-16)27-18-11-25-10-9-17(18)20(26-27)19(29)12-28/h1-11,19,28-29H,12H2/t19-/m0/s1
InChIKeyXQUIYWKZHZDLGB-IBGZPJMESA-N
XLogP4.26
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[5,4-c]pyridin-3-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[5,4-c]pyridin-3-yl]ethane-1,2-diol (CID 54767678) is (1R)-1-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[5,4-c]pyridin-3-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[5,4-c]pyridin-3-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[5,4-c]pyridin-3-yl]ethane-1,2-diol is OC[C@H](O)c1nn(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2cnccc12.
What is the InChIKey of (1R)-1-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[5,4-c]pyridin-3-yl]ethane-1,2-diol?
The InChIKey is XQUIYWKZHZDLGB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H16F3N3O3/c22-21(23,24)13-1-5-15(6-2-13)30-16-7-3-14(4-8-16)27-18-11-25-10-9-17(18)20(26-27)19(29)12-28/h1-11,19,28-29H,12H2/t19-/m0/s1.
What are the key properties of (1R)-1-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[5,4-c]pyridin-3-yl]ethane-1,2-diol?
(1R)-1-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[5,4-c]pyridin-3-yl]ethane-1,2-diol has a molecular weight of 415.37 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[1-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazolo[5,4-c]pyridin-3-yl]ethane-1,2-diol is sourced from PubChem (CID 54767678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).