2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetic acid

C18H13FN6O3 — CID 126623010

IUPAC2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(-c3cnn(-c4ncc(F)cn4)c3)cc12
InChIInChI=1S/C18H13FN6O3/c1-10(26)17-14-4-11(2-3-15(14)24(23-17)9-16(27)28)12-5-22-25(8-12)18-20-6-13(19)7-21-18/h2-8H,9H2,1H3,(H,27,28)
InChIKeyYCHPSIQANBLBMI-UHFFFAOYSA-N
MW380.34 g/mol
LogP2.11
Rot. Bonds5

About 2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetic acid

2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetic acid (PubChem CID 126623010) has the molecular formula C18H13FN6O3 and a molecular weight of 380.34 g/mol. Its IUPAC name is 2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetic acid
PubChem CID126623010
Molecular FormulaC18H13FN6O3
Molecular Weight380.34 g/mol
Exact Mass380.10
IUPAC Name2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(-c3cnn(-c4ncc(F)cn4)c3)cc12
InChIInChI=1S/C18H13FN6O3/c1-10(26)17-14-4-11(2-3-15(14)24(23-17)9-16(27)28)12-5-22-25(8-12)18-20-6-13(19)7-21-18/h2-8H,9H2,1H3,(H,27,28)
InChIKeyYCHPSIQANBLBMI-UHFFFAOYSA-N
XLogP2.11
TPSA115.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetic acid (CID 126623010) is 2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetic acid is CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnn(-c4ncc(F)cn4)c3)cc12.
What is the InChIKey of 2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetic acid?
The InChIKey is YCHPSIQANBLBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O3/c1-10(26)17-14-4-11(2-3-15(14)24(23-17)9-16(27)28)12-5-22-25(8-12)18-20-6-13(19)7-21-18/h2-8H,9H2,1H3,(H,27,28).
What are the key properties of 2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetic acid?
2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetic acid has a molecular weight of 380.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetic acid is sourced from PubChem (CID 126623010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).