2-methyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid

C17H15N3O3 — CID 137487830

IUPAC2-methyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid
SMILESCc1cc(COc2ccc(-c3ccn[nH]3)nc2)ccc1C(=O)O
InChIInChI=1S/C17H15N3O3/c1-11-8-12(2-4-14(11)17(21)22)10-23-13-3-5-15(18-9-13)16-6-7-19-20-16/h2-9H,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyIXVQLQLPWZVTOQ-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.06
Rot. Bonds5

About 2-methyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid

2-methyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid (PubChem CID 137487830) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-methyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid
PubChem CID137487830
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-methyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid
SMILESCc1cc(COc2ccc(-c3ccn[nH]3)nc2)ccc1C(=O)O
InChIInChI=1S/C17H15N3O3/c1-11-8-12(2-4-14(11)17(21)22)10-23-13-3-5-15(18-9-13)16-6-7-19-20-16/h2-9H,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyIXVQLQLPWZVTOQ-UHFFFAOYSA-N
XLogP3.06
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of 2-methyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid (CID 137487830) is 2-methyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid is Cc1cc(COc2ccc(-c3ccn[nH]3)nc2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is IXVQLQLPWZVTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11-8-12(2-4-14(11)17(21)22)10-23-13-3-5-15(18-9-13)16-6-7-19-20-16/h2-9H,10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid?
2-methyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 309.33 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 137487830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).