1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea

C17H16F3N5O — CID 87007491

IUPAC1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea
SMILESCc1nn(C)c2ncc(NC(=O)NC(c3ccccc3)C(F)(F)F)cc12
InChIInChI=1S/C17H16F3N5O/c1-10-13-8-12(9-21-15(13)25(2)24-10)22-16(26)23-14(17(18,19)20)11-6-4-3-5-7-11/h3-9,14H,1-2H3,(H2,22,23,26)
InChIKeyICIWJIWQMKFPQW-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.70
Rot. Bonds3

About 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea

1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea (PubChem CID 87007491) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea
PubChem CID87007491
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea
SMILESCc1nn(C)c2ncc(NC(=O)NC(c3ccccc3)C(F)(F)F)cc12
InChIInChI=1S/C17H16F3N5O/c1-10-13-8-12(9-21-15(13)25(2)24-10)22-16(26)23-14(17(18,19)20)11-6-4-3-5-7-11/h3-9,14H,1-2H3,(H2,22,23,26)
InChIKeyICIWJIWQMKFPQW-UHFFFAOYSA-N
XLogP3.70
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea?
The IUPAC name of 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea (CID 87007491) is 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea.
What is the SMILES notation for 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea?
The canonical SMILES for 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea is Cc1nn(C)c2ncc(NC(=O)NC(c3ccccc3)C(F)(F)F)cc12.
What is the InChIKey of 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea?
The InChIKey is ICIWJIWQMKFPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c1-10-13-8-12(9-21-15(13)25(2)24-10)22-16(26)23-14(17(18,19)20)11-6-4-3-5-7-11/h3-9,14H,1-2H3,(H2,22,23,26).
What are the key properties of 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea?
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea has a molecular weight of 363.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(2,2,2-trifluoro-1-phenylethyl)urea is sourced from PubChem (CID 87007491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).