1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H16F3N5O2 — CID 141335945

IUPAC1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1[nH]nc2[nH]c(=O)cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C21H16F3N5O2/c1-11-18-16(10-17(30)27-19(18)29-28-11)12-5-7-14(8-6-12)25-20(31)26-15-4-2-3-13(9-15)21(22,23)24/h2-10H,1H3,(H2,25,26,31)(H2,27,28,29,30)
InChIKeyOSVJXXKYMITKSM-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.89
Rot. Bonds3

About 1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 141335945) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID141335945
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1[nH]nc2[nH]c(=O)cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C21H16F3N5O2/c1-11-18-16(10-17(30)27-19(18)29-28-11)12-5-7-14(8-6-12)25-20(31)26-15-4-2-3-13(9-15)21(22,23)24/h2-10H,1H3,(H2,25,26,31)(H2,27,28,29,30)
InChIKeyOSVJXXKYMITKSM-UHFFFAOYSA-N
XLogP4.89
TPSA102.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162514679
1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3319514
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 90524961
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
3-amino-5-methyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 1486828
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46381159
2-methyl-6-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-4-carboxamide
CID 110698735
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108872431
1-[4-(2-methyl-5-phenyl-1,3-oxazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 73057718
1-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
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1-(2-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2421688

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 141335945) is 1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1[nH]nc2[nH]c(=O)cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of 1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OSVJXXKYMITKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-11-18-16(10-17(30)27-19(18)29-28-11)12-5-7-14(8-6-12)25-20(31)26-15-4-2-3-13(9-15)21(22,23)24/h2-10H,1H3,(H2,25,26,31)(H2,27,28,29,30).
What are the key properties of 1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 427.39 g/mol, XLogP of 4.89, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 141335945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).