1-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H15F3N6O — CID 24765042

IUPAC1-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1c(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cnc2ccnn12
InChIInChI=1S/C20H15F3N6O/c21-20(22,23)13-2-1-3-15(10-13)28-19(30)27-14-6-4-12(5-7-14)16-11-25-17-8-9-26-29(17)18(16)24/h1-11H,24H2,(H2,27,28,30)
InChIKeyHQGLJLNOSJTTIB-UHFFFAOYSA-N
MW412.38 g/mol
LogP4.64
Rot. Bonds3

About 1-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 24765042) has the molecular formula C20H15F3N6O and a molecular weight of 412.38 g/mol. Its IUPAC name is 1-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID24765042
Molecular FormulaC20H15F3N6O
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name1-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1c(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cnc2ccnn12
InChIInChI=1S/C20H15F3N6O/c21-20(22,23)13-2-1-3-15(10-13)28-19(30)27-14-6-4-12(5-7-14)16-11-25-17-8-9-26-29(17)18(16)24/h1-11H,24H2,(H2,27,28,30)
InChIKeyHQGLJLNOSJTTIB-UHFFFAOYSA-N
XLogP4.64
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 24765042) is 1-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1c(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cnc2ccnn12.
What is the InChIKey of 1-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HQGLJLNOSJTTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O/c21-20(22,23)13-2-1-3-15(10-13)28-19(30)27-14-6-4-12(5-7-14)16-11-25-17-8-9-26-29(17)18(16)24/h1-11H,24H2,(H2,27,28,30).
What are the key properties of 1-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 412.38 g/mol, XLogP of 4.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24765042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).