1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

C17H16ClF3N6O2 — CID 118540158

IUPAC1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)cn(C)c2=O)cnc2cc(Cl)nn12
InChIInChI=1S/C17H16ClF3N6O2/c1-8(2)14-11(6-22-13-5-12(18)25-27(13)14)24-16(29)23-10-4-9(17(19,20)21)7-26(3)15(10)28/h4-8H,1-3H3,(H2,23,24,29)
InChIKeyQSOMWIQSEXVTFP-UHFFFAOYSA-N
MW428.80 g/mol
LogP3.87
Rot. Bonds3

About 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 118540158) has the molecular formula C17H16ClF3N6O2 and a molecular weight of 428.80 g/mol. Its IUPAC name is 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID118540158
Molecular FormulaC17H16ClF3N6O2
Molecular Weight428.80 g/mol
Exact Mass428.10
IUPAC Name1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)cn(C)c2=O)cnc2cc(Cl)nn12
InChIInChI=1S/C17H16ClF3N6O2/c1-8(2)14-11(6-22-13-5-12(18)25-27(13)14)24-16(29)23-10-4-9(17(19,20)21)7-26(3)15(10)28/h4-8H,1-3H3,(H2,23,24,29)
InChIKeyQSOMWIQSEXVTFP-UHFFFAOYSA-N
XLogP3.87
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.80
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 118540158) is 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is CC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)cn(C)c2=O)cnc2cc(Cl)nn12.
What is the InChIKey of 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is QSOMWIQSEXVTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N6O2/c1-8(2)14-11(6-22-13-5-12(18)25-27(13)14)24-16(29)23-10-4-9(17(19,20)21)7-26(3)15(10)28/h4-8H,1-3H3,(H2,23,24,29).
What are the key properties of 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 428.80 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 118540158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).