1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea

C15H13ClF3N7O2 — CID 137357773

IUPAC1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea
SMILESCOC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)cnn2)cnc2cc(Cl)nn12
InChIInChI=1S/C15H13ClF3N7O2/c1-7(28-2)13-9(6-20-12-4-10(16)25-26(12)13)22-14(27)23-11-3-8(5-21-24-11)15(17,18)19/h3-7H,1-2H3,(H2,22,23,24,27)
InChIKeyDLJZUCAXNTXFRK-UHFFFAOYSA-N
MW415.76 g/mol
LogP3.54
Rot. Bonds4

About 1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea

1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea (PubChem CID 137357773) has the molecular formula C15H13ClF3N7O2 and a molecular weight of 415.76 g/mol. Its IUPAC name is 1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea
PubChem CID137357773
Molecular FormulaC15H13ClF3N7O2
Molecular Weight415.76 g/mol
Exact Mass415.08
IUPAC Name1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea
SMILESCOC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)cnn2)cnc2cc(Cl)nn12
InChIInChI=1S/C15H13ClF3N7O2/c1-7(28-2)13-9(6-20-12-4-10(16)25-26(12)13)22-14(27)23-11-3-8(5-21-24-11)15(17,18)19/h3-7H,1-2H3,(H2,22,23,24,27)
InChIKeyDLJZUCAXNTXFRK-UHFFFAOYSA-N
XLogP3.54
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.76
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea?
The IUPAC name of 1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea (CID 137357773) is 1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea.
What is the SMILES notation for 1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea?
The canonical SMILES for 1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea is COC(C)c1c(NC(=O)Nc2cc(C(F)(F)F)cnn2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea?
The InChIKey is DLJZUCAXNTXFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N7O2/c1-7(28-2)13-9(6-20-12-4-10(16)25-26(12)13)22-14(27)23-11-3-8(5-21-24-11)15(17,18)19/h3-7H,1-2H3,(H2,22,23,24,27).
What are the key properties of 1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea?
1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea has a molecular weight of 415.76 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)pyridazin-3-yl]urea is sourced from PubChem (CID 137357773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).