1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid

C14H16N2O4 — CID 19618654

IUPAC1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid
SMILESCCCOc1ccc(OCn2ccc(C(=O)O)n2)cc1
InChIInChI=1S/C14H16N2O4/c1-2-9-19-11-3-5-12(6-4-11)20-10-16-8-7-13(15-16)14(17)18/h3-8H,2,9-10H2,1H3,(H,17,18)
InChIKeyRPFUJLHVLIGQAA-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.41
Rot. Bonds7

About 1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid

1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid (PubChem CID 19618654) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid
PubChem CID19618654
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid
SMILESCCCOc1ccc(OCn2ccc(C(=O)O)n2)cc1
InChIInChI=1S/C14H16N2O4/c1-2-9-19-11-3-5-12(6-4-11)20-10-16-8-7-13(15-16)14(17)18/h3-8H,2,9-10H2,1H3,(H,17,18)
InChIKeyRPFUJLHVLIGQAA-UHFFFAOYSA-N
XLogP2.41
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-propoxyethyl)pyrazole-3-carboxylic acid
CID 106453892
1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017307
1-[(4-propan-2-ylphenoxy)methyl]-N-propylpyrazole-3-carboxamide
CID 19275922
1-[(4-fluorophenoxy)methyl]-N-hexylpyrazole-3-carboxamide
CID 19269231
N-[(1-ethylpyrazol-3-yl)methyl]-N-methyl-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19278649
(3,5-dimethylpiperidin-1-yl)-[1-(phenoxymethyl)pyrazol-3-yl]methanone
CID 45147693
[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 35326018
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 35527935
N-(3-ethoxypropyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269479
N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275835
1-(phenoxymethyl)-N-(1-phenylpropyl)pyrazole-3-carboxamide
CID 19271107
6-(4-propoxyphenoxy)pyridazine-3-carboxylic acid
CID 60790691

Frequently Asked Questions

What is the IUPAC name of 1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid (CID 19618654) is 1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid is CCCOc1ccc(OCn2ccc(C(=O)O)n2)cc1.
What is the InChIKey of 1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid?
The InChIKey is RPFUJLHVLIGQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-9-19-11-3-5-12(6-4-11)20-10-16-8-7-13(15-16)14(17)18/h3-8H,2,9-10H2,1H3,(H,17,18).
What are the key properties of 1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid?
1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19618654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).