2-[1-methyl-3-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methoxy]pyrazol-4-yl]acetic acid

C22H20N4O4S — CID 10225002

IUPAC2-[1-methyl-3-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methoxy]pyrazol-4-yl]acetic acid
SMILESCn1cc(CC(=O)O)c(OCc2ccc(OCc3csc(-c4ccccc4)n3)nc2)n1
InChIInChI=1S/C22H20N4O4S/c1-26-11-17(9-20(27)28)21(25-26)30-12-15-7-8-19(23-10-15)29-13-18-14-31-22(24-18)16-5-3-2-4-6-16/h2-8,10-11,14H,9,12-13H2,1H3,(H,27,28)
InChIKeyDYKUPNQAVTXHRO-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.72
Rot. Bonds9

About 2-[1-methyl-3-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methoxy]pyrazol-4-yl]acetic acid

2-[1-methyl-3-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methoxy]pyrazol-4-yl]acetic acid (PubChem CID 10225002) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[1-methyl-3-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methoxy]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-3-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methoxy]pyrazol-4-yl]acetic acid
PubChem CID10225002
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name2-[1-methyl-3-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methoxy]pyrazol-4-yl]acetic acid
SMILESCn1cc(CC(=O)O)c(OCc2ccc(OCc3csc(-c4ccccc4)n3)nc2)n1
InChIInChI=1S/C22H20N4O4S/c1-26-11-17(9-20(27)28)21(25-26)30-12-15-7-8-19(23-10-15)29-13-18-14-31-22(24-18)16-5-3-2-4-6-16/h2-8,10-11,14H,9,12-13H2,1H3,(H,27,28)
InChIKeyDYKUPNQAVTXHRO-UHFFFAOYSA-N
XLogP3.72
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-3-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methoxy]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-methyl-3-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methoxy]pyrazol-4-yl]acetic acid (CID 10225002) is 2-[1-methyl-3-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methoxy]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-3-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methoxy]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-3-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methoxy]pyrazol-4-yl]acetic acid is Cn1cc(CC(=O)O)c(OCc2ccc(OCc3csc(-c4ccccc4)n3)nc2)n1.
What is the InChIKey of 2-[1-methyl-3-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methoxy]pyrazol-4-yl]acetic acid?
The InChIKey is DYKUPNQAVTXHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-26-11-17(9-20(27)28)21(25-26)30-12-15-7-8-19(23-10-15)29-13-18-14-31-22(24-18)16-5-3-2-4-6-16/h2-8,10-11,14H,9,12-13H2,1H3,(H,27,28).
What are the key properties of 2-[1-methyl-3-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methoxy]pyrazol-4-yl]acetic acid?
2-[1-methyl-3-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methoxy]pyrazol-4-yl]acetic acid has a molecular weight of 436.49 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-3-[[6-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methoxy]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 10225002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).