1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid

C14H16N2O4 — CID 142600883

IUPAC1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid
SMILESCOCc1nn(Cc2ccc(CO)cc2)cc1C(=O)O
InChIInChI=1S/C14H16N2O4/c1-20-9-13-12(14(18)19)7-16(15-13)6-10-2-4-11(8-17)5-3-10/h2-5,7,17H,6,8-9H2,1H3,(H,18,19)
InChIKeyFJZOZEMNJQDWFB-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.27
Rot. Bonds6

About 1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid

1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid (PubChem CID 142600883) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid
PubChem CID142600883
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid
SMILESCOCc1nn(Cc2ccc(CO)cc2)cc1C(=O)O
InChIInChI=1S/C14H16N2O4/c1-20-9-13-12(14(18)19)7-16(15-13)6-10-2-4-11(8-17)5-3-10/h2-5,7,17H,6,8-9H2,1H3,(H,18,19)
InChIKeyFJZOZEMNJQDWFB-UHFFFAOYSA-N
XLogP1.27
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid (CID 142600883) is 1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid is COCc1nn(Cc2ccc(CO)cc2)cc1C(=O)O.
What is the InChIKey of 1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid?
The InChIKey is FJZOZEMNJQDWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-20-9-13-12(14(18)19)7-16(15-13)6-10-2-4-11(8-17)5-3-10/h2-5,7,17H,6,8-9H2,1H3,(H,18,19).
What are the key properties of 1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid?
1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 142600883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).