2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid

C19H18N4O5 — CID 126623404

IUPAC2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid
SMILESCCOC(=O)Cc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)O)cn1
InChIInChI=1S/C19H18N4O5/c1-3-28-18(27)7-16-20-8-13(9-21-16)12-4-5-15-14(6-12)19(11(2)24)22-23(15)10-17(25)26/h4-6,8-9H,3,7,10H2,1-2H3,(H,25,26)
InChIKeyFKSYVJUBOYDCCQ-UHFFFAOYSA-N
MW382.38 g/mol
LogP1.89
Rot. Bonds7

About 2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid

2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid (PubChem CID 126623404) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid
PubChem CID126623404
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid
SMILESCCOC(=O)Cc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)O)cn1
InChIInChI=1S/C19H18N4O5/c1-3-28-18(27)7-16-20-8-13(9-21-16)12-4-5-15-14(6-12)19(11(2)24)22-23(15)10-17(25)26/h4-6,8-9H,3,7,10H2,1-2H3,(H,25,26)
InChIKeyFKSYVJUBOYDCCQ-UHFFFAOYSA-N
XLogP1.89
TPSA124.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.89
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-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid (CID 126623404) is 2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid is CCOC(=O)Cc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)O)cn1.
What is the InChIKey of 2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid?
The InChIKey is FKSYVJUBOYDCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-3-28-18(27)7-16-20-8-13(9-21-16)12-4-5-15-14(6-12)19(11(2)24)22-23(15)10-17(25)26/h4-6,8-9H,3,7,10H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid?
2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid has a molecular weight of 382.38 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid is sourced from PubChem (CID 126623404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).