5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

C31H27N3O4 — CID 71570465

IUPAC5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C)n3)cc2)cc1
InChIInChI=1S/C31H27N3O4/c1-21-10-16-25(17-11-21)37-19-23-12-14-24(15-13-23)20-38-29-8-4-3-6-26(29)28-7-5-9-30(33-28)34-22(2)27(18-32-34)31(35)36/h3-18H,19-20H2,1-2H3,(H,35,36)
InChIKeyBSFGJALGPVZJFZ-UHFFFAOYSA-N
MW505.57 g/mol
LogP6.41
Rot. Bonds9

About 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 71570465) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID71570465
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC Name5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C)n3)cc2)cc1
InChIInChI=1S/C31H27N3O4/c1-21-10-16-25(17-11-21)37-19-23-12-14-24(15-13-23)20-38-29-8-4-3-6-26(29)28-7-5-9-30(33-28)34-22(2)27(18-32-34)31(35)36/h3-18H,19-20H2,1-2H3,(H,35,36)
InChIKeyBSFGJALGPVZJFZ-UHFFFAOYSA-N
XLogP6.41
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 71570465) is 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C)n3)cc2)cc1.
What is the InChIKey of 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is BSFGJALGPVZJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-21-10-16-25(17-11-21)37-19-23-12-14-24(15-13-23)20-38-29-8-4-3-6-26(29)28-7-5-9-30(33-28)34-22(2)27(18-32-34)31(35)36/h3-18H,19-20H2,1-2H3,(H,35,36).
What are the key properties of 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 505.57 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 71570465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).