2-methyl-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohexa-1,3-dien-1-yl]propanoic acid

C19H21N3O3 — CID 148863071

IUPAC2-methyl-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohexa-1,3-dien-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1=CC(COc2ccc(-c3ccn[nH]3)nc2)=CCC1
InChIInChI=1S/C19H21N3O3/c1-19(2,18(23)24)14-5-3-4-13(10-14)12-25-15-6-7-16(20-11-15)17-8-9-21-22-17/h4,6-11H,3,5,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyOZRYPVNUXRHYOO-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.61
Rot. Bonds6

About 2-methyl-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohexa-1,3-dien-1-yl]propanoic acid

2-methyl-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohexa-1,3-dien-1-yl]propanoic acid (PubChem CID 148863071) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-methyl-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohexa-1,3-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohexa-1,3-dien-1-yl]propanoic acid
PubChem CID148863071
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-methyl-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohexa-1,3-dien-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1=CC(COc2ccc(-c3ccn[nH]3)nc2)=CCC1
InChIInChI=1S/C19H21N3O3/c1-19(2,18(23)24)14-5-3-4-13(10-14)12-25-15-6-7-16(20-11-15)17-8-9-21-22-17/h4,6-11H,3,5,12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyOZRYPVNUXRHYOO-UHFFFAOYSA-N
XLogP3.61
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid
CID 142526977
2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid
CID 154931184
5-[(4-tert-butylphenyl)methoxy]-2-(1H-pyrazol-5-yl)pyridine
CID 155790764
2-methoxy-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid
CID 142526497
6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]hexanoic acid
CID 142527040
2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde
CID 137487647
4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]pyridine-2-carboxylic acid
CID 147289846
1-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]propyl]pyrazole-4-carboxylic acid
CID 137487702
5-[(3-methylphenyl)methoxy]-2-(1H-pyrazol-5-yl)pyridine
CID 130360604
N-[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide
CID 130360624
ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate
CID 142527004
2-[5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]indazol-1-yl]acetic acid
CID 142526512

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohexa-1,3-dien-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohexa-1,3-dien-1-yl]propanoic acid (CID 148863071) is 2-methyl-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohexa-1,3-dien-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohexa-1,3-dien-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohexa-1,3-dien-1-yl]propanoic acid is CC(C)(C(=O)O)C1=CC(COc2ccc(-c3ccn[nH]3)nc2)=CCC1.
What is the InChIKey of 2-methyl-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohexa-1,3-dien-1-yl]propanoic acid?
The InChIKey is OZRYPVNUXRHYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-19(2,18(23)24)14-5-3-4-13(10-14)12-25-15-6-7-16(20-11-15)17-8-9-21-22-17/h4,6-11H,3,5,12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-methyl-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohexa-1,3-dien-1-yl]propanoic acid?
2-methyl-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohexa-1,3-dien-1-yl]propanoic acid has a molecular weight of 339.40 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohexa-1,3-dien-1-yl]propanoic acid is sourced from PubChem (CID 148863071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).