5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid

C15H18N2O4 — CID 117468997

IUPAC5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOCC(OC)c1ccc(-c2cc(C(=O)O)nn2C)cc1
InChIInChI=1S/C15H18N2O4/c1-17-13(8-12(16-17)15(18)19)10-4-6-11(7-5-10)14(21-3)9-20-2/h4-8,14H,9H2,1-3H3,(H,18,19)
InChIKeyWNYFIYAHWRLRCC-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.12
Rot. Bonds6

About 5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid

5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 117468997) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID117468997
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOCC(OC)c1ccc(-c2cc(C(=O)O)nn2C)cc1
InChIInChI=1S/C15H18N2O4/c1-17-13(8-12(16-17)15(18)19)10-4-6-11(7-5-10)14(21-3)9-20-2/h4-8,14H,9H2,1-3H3,(H,18,19)
InChIKeyWNYFIYAHWRLRCC-UHFFFAOYSA-N
XLogP2.12
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid (CID 117468997) is 5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid is COCC(OC)c1ccc(-c2cc(C(=O)O)nn2C)cc1.
What is the InChIKey of 5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is WNYFIYAHWRLRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-17-13(8-12(16-17)15(18)19)10-4-6-11(7-5-10)14(21-3)9-20-2/h4-8,14H,9H2,1-3H3,(H,18,19).
What are the key properties of 5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117468997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).