1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]urea

C18H15ClF3N9O — CID 118540228

IUPAC1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)ncc2-n2nccn2)cnc2cc(Cl)nn12
InChIInChI=1S/C18H15ClF3N9O/c1-9(2)16-11(7-24-15-6-14(19)29-30(15)16)28-17(32)27-10-5-13(18(20,21)22)23-8-12(10)31-25-3-4-26-31/h3-9H,1-2H3,(H2,23,27,28,32)
InChIKeyXUJQKUZMUJRDHK-UHFFFAOYSA-N
MW465.83 g/mol
LogP4.14
Rot. Bonds4

About 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]urea

1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 118540228) has the molecular formula C18H15ClF3N9O and a molecular weight of 465.83 g/mol. Its IUPAC name is 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID118540228
Molecular FormulaC18H15ClF3N9O
Molecular Weight465.83 g/mol
Exact Mass465.10
IUPAC Name1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)ncc2-n2nccn2)cnc2cc(Cl)nn12
InChIInChI=1S/C18H15ClF3N9O/c1-9(2)16-11(7-24-15-6-14(19)29-30(15)16)28-17(32)27-10-5-13(18(20,21)22)23-8-12(10)31-25-3-4-26-31/h3-9H,1-2H3,(H2,23,27,28,32)
InChIKeyXUJQKUZMUJRDHK-UHFFFAOYSA-N
XLogP4.14
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.83
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]urea (CID 118540228) is 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]urea is CC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)ncc2-n2nccn2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is XUJQKUZMUJRDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N9O/c1-9(2)16-11(7-24-15-6-14(19)29-30(15)16)28-17(32)27-10-5-13(18(20,21)22)23-8-12(10)31-25-3-4-26-31/h3-9H,1-2H3,(H2,23,27,28,32).
What are the key properties of 1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]urea?
1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 465.83 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-[5-(triazol-2-yl)-2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 118540228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).