3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid

C13H16N2O3 — CID 43145858

IUPAC3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-c2nn(CC(C)C)cc2C(=O)O)o1
InChIInChI=1S/C13H16N2O3/c1-8(2)6-15-7-10(13(16)17)12(14-15)11-5-4-9(3)18-11/h4-5,7-8H,6H2,1-3H3,(H,16,17)
InChIKeyPTDZJTDNXNWOIV-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.81
Rot. Bonds4

About 3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid

3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid (PubChem CID 43145858) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
PubChem CID43145858
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-c2nn(CC(C)C)cc2C(=O)O)o1
InChIInChI=1S/C13H16N2O3/c1-8(2)6-15-7-10(13(16)17)12(14-15)11-5-4-9(3)18-11/h4-5,7-8H,6H2,1-3H3,(H,16,17)
InChIKeyPTDZJTDNXNWOIV-UHFFFAOYSA-N
XLogP2.81
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid (CID 43145858) is 3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid is Cc1ccc(-c2nn(CC(C)C)cc2C(=O)O)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The InChIKey is PTDZJTDNXNWOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(2)6-15-7-10(13(16)17)12(14-15)11-5-4-9(3)18-11/h4-5,7-8H,6H2,1-3H3,(H,16,17).
What are the key properties of 3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43145858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).