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

C21H16F3N5O2 — CID 135966938

IUPAC1-[3-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3O)cncc21
InChIInChI=1S/C21H16F3N5O2/c1-29-18-11-25-9-16(17(18)10-26-29)15-6-5-14(8-19(15)30)28-20(31)27-13-4-2-3-12(7-13)21(22,23)24/h2-11,30H,1H3,(H2,27,28,31)
InChIKeyAYGNXPXIMPETFO-UHFFFAOYSA-N
MW427.39 g/mol
LogP5.00
Rot. Bonds3

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

1-[3-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 135966938) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 1-[3-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID135966938
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name1-[3-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3O)cncc21
InChIInChI=1S/C21H16F3N5O2/c1-29-18-11-25-9-16(17(18)10-26-29)15-6-5-14(8-19(15)30)28-20(31)27-13-4-2-3-12(7-13)21(22,23)24/h2-11,30H,1H3,(H2,27,28,31)
InChIKeyAYGNXPXIMPETFO-UHFFFAOYSA-N
XLogP5.00
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 135966938) is 1-[3-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1ncc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3O)cncc21.
What is the InChIKey of 1-[3-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AYGNXPXIMPETFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-29-18-11-25-9-16(17(18)10-26-29)15-6-5-14(8-19(15)30)28-20(31)27-13-4-2-3-12(7-13)21(22,23)24/h2-11,30H,1H3,(H2,27,28,31).
What are the key properties of 1-[3-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 427.39 g/mol, XLogP of 5.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 135966938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).