1-[2-hydroxy-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H14F3N5O2 — CID 135966941

IUPAC1-[2-hydroxy-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(-c2cncc3[nH]ncc23)cc1O
InChIInChI=1S/C20H14F3N5O2/c21-20(22,23)12-2-1-3-13(7-12)26-19(30)27-16-5-4-11(6-18(16)29)14-8-24-10-17-15(14)9-25-28-17/h1-10,29H,(H,25,28)(H2,26,27,30)
InChIKeyRCEMRYVLCNQFBC-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.99
Rot. Bonds3

About 1-[2-hydroxy-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-hydroxy-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 135966941) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 1-[2-hydroxy-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-hydroxy-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID135966941
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC Name1-[2-hydroxy-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(-c2cncc3[nH]ncc23)cc1O
InChIInChI=1S/C20H14F3N5O2/c21-20(22,23)12-2-1-3-13(7-12)26-19(30)27-16-5-4-11(6-18(16)29)14-8-24-10-17-15(14)9-25-28-17/h1-10,29H,(H,25,28)(H2,26,27,30)
InChIKeyRCEMRYVLCNQFBC-UHFFFAOYSA-N
XLogP4.99
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-hydroxy-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 135966941) is 1-[2-hydroxy-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-hydroxy-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-hydroxy-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(-c2cncc3[nH]ncc23)cc1O.
What is the InChIKey of 1-[2-hydroxy-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is RCEMRYVLCNQFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c21-20(22,23)12-2-1-3-13(7-12)26-19(30)27-16-5-4-11(6-18(16)29)14-8-24-10-17-15(14)9-25-28-17/h1-10,29H,(H,25,28)(H2,26,27,30).
What are the key properties of 1-[2-hydroxy-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-hydroxy-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 413.36 g/mol, XLogP of 4.99, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 135966941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).