2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetic acid

C18H12F3N5O3 — CID 126623169

IUPAC2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc4cc(C(F)(F)F)nn4c3)cc12
InChIInChI=1S/C18H12F3N5O3/c1-9(27)17-12-4-10(2-3-13(12)25(24-17)8-16(28)29)11-6-22-15-5-14(18(19,20)21)23-26(15)7-11/h2-7H,8H2,1H3,(H,28,29)
InChIKeyTWZBSZSLJRRXDC-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.05
Rot. Bonds4

About 2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetic acid

2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetic acid (PubChem CID 126623169) has the molecular formula C18H12F3N5O3 and a molecular weight of 403.32 g/mol. Its IUPAC name is 2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetic acid
PubChem CID126623169
Molecular FormulaC18H12F3N5O3
Molecular Weight403.32 g/mol
Exact Mass403.09
IUPAC Name2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc4cc(C(F)(F)F)nn4c3)cc12
InChIInChI=1S/C18H12F3N5O3/c1-9(27)17-12-4-10(2-3-13(12)25(24-17)8-16(28)29)11-6-22-15-5-14(18(19,20)21)23-26(15)7-11/h2-7H,8H2,1H3,(H,28,29)
InChIKeyTWZBSZSLJRRXDC-UHFFFAOYSA-N
XLogP3.05
TPSA102.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetic acid (CID 126623169) is 2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetic acid is CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc4cc(C(F)(F)F)nn4c3)cc12.
What is the InChIKey of 2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetic acid?
The InChIKey is TWZBSZSLJRRXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O3/c1-9(27)17-12-4-10(2-3-13(12)25(24-17)8-16(28)29)11-6-22-15-5-14(18(19,20)21)23-26(15)7-11/h2-7H,8H2,1H3,(H,28,29).
What are the key properties of 2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetic acid?
2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetic acid has a molecular weight of 403.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetic acid is sourced from PubChem (CID 126623169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).