1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid

C12H20N2O3 — CID 68584245

IUPAC1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid
SMILESCC(C)OCc1c(C(=O)O)cnn1C(C)(C)C
InChIInChI=1S/C12H20N2O3/c1-8(2)17-7-10-9(11(15)16)6-13-14(10)12(3,4)5/h6,8H,7H2,1-5H3,(H,15,16)
InChIKeyYODXWELKNAPALO-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.26
Rot. Bonds4

About 1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid

1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid (PubChem CID 68584245) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid
PubChem CID68584245
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid
SMILESCC(C)OCc1c(C(=O)O)cnn1C(C)(C)C
InChIInChI=1S/C12H20N2O3/c1-8(2)17-7-10-9(11(15)16)6-13-14(10)12(3,4)5/h6,8H,7H2,1-5H3,(H,15,16)
InChIKeyYODXWELKNAPALO-UHFFFAOYSA-N
XLogP2.26
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid (CID 68584245) is 1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid is CC(C)OCc1c(C(=O)O)cnn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid?
The InChIKey is YODXWELKNAPALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8(2)17-7-10-9(11(15)16)6-13-14(10)12(3,4)5/h6,8H,7H2,1-5H3,(H,15,16).
What are the key properties of 1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid?
1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68584245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).