1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

C17H13F3N8O2 — CID 118489449

IUPAC1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCn1nc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C17H13F3N8O2/c1-28-13(6-12(27-28)17(18,19)20)25-16(29)24-9-2-4-10(5-3-9)30-15-11-7-23-26-14(11)21-8-22-15/h2-8H,1H3,(H2,24,25,29)(H,21,22,23,26)
InChIKeyVDPVNPBTYYGJMI-UHFFFAOYSA-N
MW418.34 g/mol
LogP3.54
Rot. Bonds4

About 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 118489449) has the molecular formula C17H13F3N8O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID118489449
Molecular FormulaC17H13F3N8O2
Molecular Weight418.34 g/mol
Exact Mass418.11
IUPAC Name1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCn1nc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C17H13F3N8O2/c1-28-13(6-12(27-28)17(18,19)20)25-16(29)24-9-2-4-10(5-3-9)30-15-11-7-23-26-14(11)21-8-22-15/h2-8H,1H3,(H2,24,25,29)(H,21,22,23,26)
InChIKeyVDPVNPBTYYGJMI-UHFFFAOYSA-N
XLogP3.54
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Acrizanib
CID 59394698
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575642
Sklb-677
CID 92135951
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea
CID 162651193
N-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 3139598
N-(4-Phenoxyphenyl)-4-(4-pyrazolo[3,4-d]pyrimidinyl)-1-piperazinecarboxamide
CID 11373369
1-tert-butyl-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 42633305
2-(4-(4-(trifluoromethoxy)phenylamino)-2H-pyrazolo[3,4-d]pyrimidin-2-yl)acetamide
CID 42633668
1-ethyl-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49781881
1-cyclohexyl-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49782104
2-(4-(4-(trifluoromethoxy)phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)acetamide
CID 49782105
1-(pyridin-3-ylmethyl)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49782106

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 118489449) is 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is Cn1nc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1.
What is the InChIKey of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is VDPVNPBTYYGJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N8O2/c1-28-13(6-12(27-28)17(18,19)20)25-16(29)24-9-2-4-10(5-3-9)30-15-11-7-23-26-14(11)21-8-22-15/h2-8H,1H3,(H2,24,25,29)(H,21,22,23,26).
What are the key properties of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 418.34 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 118489449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).