2-[2-[[1-propan-2-yl-5-(quinolin-2-ylmethoxy)pyrazol-3-yl]methoxy]phenyl]acetic acid

C25H25N3O4 — CID 69315108

IUPAC2-[2-[[1-propan-2-yl-5-(quinolin-2-ylmethoxy)pyrazol-3-yl]methoxy]phenyl]acetic acid
SMILESCC(C)n1nc(COc2ccccc2CC(=O)O)cc1OCc1ccc2ccccc2n1
InChIInChI=1S/C25H25N3O4/c1-17(2)28-24(32-15-20-12-11-18-7-3-5-9-22(18)26-20)14-21(27-28)16-31-23-10-6-4-8-19(23)13-25(29)30/h3-12,14,17H,13,15-16H2,1-2H3,(H,29,30)
InChIKeyDDAFIYRCJHYAKX-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.80
Rot. Bonds9

About 2-[2-[[1-propan-2-yl-5-(quinolin-2-ylmethoxy)pyrazol-3-yl]methoxy]phenyl]acetic acid

2-[2-[[1-propan-2-yl-5-(quinolin-2-ylmethoxy)pyrazol-3-yl]methoxy]phenyl]acetic acid (PubChem CID 69315108) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[2-[[1-propan-2-yl-5-(quinolin-2-ylmethoxy)pyrazol-3-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-propan-2-yl-5-(quinolin-2-ylmethoxy)pyrazol-3-yl]methoxy]phenyl]acetic acid
PubChem CID69315108
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name2-[2-[[1-propan-2-yl-5-(quinolin-2-ylmethoxy)pyrazol-3-yl]methoxy]phenyl]acetic acid
SMILESCC(C)n1nc(COc2ccccc2CC(=O)O)cc1OCc1ccc2ccccc2n1
InChIInChI=1S/C25H25N3O4/c1-17(2)28-24(32-15-20-12-11-18-7-3-5-9-22(18)26-20)14-21(27-28)16-31-23-10-6-4-8-19(23)13-25(29)30/h3-12,14,17H,13,15-16H2,1-2H3,(H,29,30)
InChIKeyDDAFIYRCJHYAKX-UHFFFAOYSA-N
XLogP4.80
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-propan-2-yl-5-(quinolin-2-ylmethoxy)pyrazol-3-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[1-propan-2-yl-5-(quinolin-2-ylmethoxy)pyrazol-3-yl]methoxy]phenyl]acetic acid (CID 69315108) is 2-[2-[[1-propan-2-yl-5-(quinolin-2-ylmethoxy)pyrazol-3-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-propan-2-yl-5-(quinolin-2-ylmethoxy)pyrazol-3-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[1-propan-2-yl-5-(quinolin-2-ylmethoxy)pyrazol-3-yl]methoxy]phenyl]acetic acid is CC(C)n1nc(COc2ccccc2CC(=O)O)cc1OCc1ccc2ccccc2n1.
What is the InChIKey of 2-[2-[[1-propan-2-yl-5-(quinolin-2-ylmethoxy)pyrazol-3-yl]methoxy]phenyl]acetic acid?
The InChIKey is DDAFIYRCJHYAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-17(2)28-24(32-15-20-12-11-18-7-3-5-9-22(18)26-20)14-21(27-28)16-31-23-10-6-4-8-19(23)13-25(29)30/h3-12,14,17H,13,15-16H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-[[1-propan-2-yl-5-(quinolin-2-ylmethoxy)pyrazol-3-yl]methoxy]phenyl]acetic acid?
2-[2-[[1-propan-2-yl-5-(quinolin-2-ylmethoxy)pyrazol-3-yl]methoxy]phenyl]acetic acid has a molecular weight of 431.49 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-propan-2-yl-5-(quinolin-2-ylmethoxy)pyrazol-3-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 69315108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).